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advancedpropertieschemaxon

ADVANCED PROPERTIES (ChemAxon)

logP: Logarithm of the octanol/water partition coefficient

logD (at pH=7.4): Logarithm of the octanol/water distribution coefficient at pH=7.4

Negative charges (at pH=7.4): Number of negative charges on the major microspecies at pH=7.4

Positive charges (at pH=7.4): Number of positive charges on the major microspecies at pH=7.4

Total charge (at pH=7.4): Total charge on the major microspecies at pH=7.4

Number of charges (at pH=7.4): Number of charges on the major microspecies at pH=7.4

Strongest acidic pKa: Lowest acidic pKa

Strongest basic pKa: Highest basic pKa

Average charge (at pH=7.4): Average charge of the microspecies population at pH=7.4

Isoelectric point: pH value where the net charge of an ionizable molecule is zero

Atoms: Number of atoms

Carbon atoms: Number of carbon atoms

Nitrogen atoms: Number of nitrogen atoms

Oxygen atoms: Number of oxygen atoms

N/O atoms: Number of nitrogen and oxygen atoms

Exact mass: Monoisotopic molecular mass calculated from the atomic masses of the most frequent natural isotopes

Mass: Average molecular mass calculated from the atomic masses of all isotopes weighted by their natural occurrence

Molecular polarizability: Molecular polarizability calculated from atomic contributions

Molecular polarizability (at pH=7.4): Molecular polarizability of the major microspecies at pH=7.4 calculated from atomic contributions

Aliphatic atoms: Number of aliphatic atoms

Aliphatic bonds: Number of aliphatic bonds

Aliphatic rings: Number of aliphatic rings

Aliphatic 3-membered rings: Number of aliphatic 3-membered rings

Aliphatic 4-membered rings: Number of aliphatic 4-membered rings

Aliphatic 5-membered rings: Number of aliphatic 5-membered rings

Aliphatic 6-membered rings: Number of aliphatic 6-membered rings

Aliphatic 7-membered rings: Number of aliphatic 7-membered rings

Aliphatic 8-membered rings: Number of aliphatic 8-membered rings

Aromatic atoms: Number of aromatic atoms

Aromatic bonds: Number of aromatic bonds

Aromatic rings: Number of aromatic rings

Aromatic 3-membered rings: Number of aromatic 3-membered rings

Aromatic 4-membered rings: Number of aromatic 4-membered rings

Aromatic 5-membered rings: Number of aromatic 5-membered rings

Aromatic 6-membered rings: Number of aromatic 6-membered rings

Aromatic 7-membered rings: Number of aromatic 7-membered rings

Aromatic 8-membered rings: Number of aromatic 8-membered rings

ASA (at pH=7.4): Total solvent accessible surface area (in Angstrom2) of major microspecies at pH=7.4

ASA+ (at pH=7.4): Solvent accessible surface area (in Angstrom2) of all atoms with positive partial charge of major microspecies at pH=7.4

ASA- (at pH=7.4): Solvent accessible surface area (in Angstrom2) of all atoms with negative partial charge of major microspecies at pH=7.4

ASA_H (at pH=7.4): Solvent accessible surface area (in Angstrom2) of all hydrophobic (|qi|<0.125) atoms (|qi| is the absolute value of the partial charge of the atom) of major microspecies at pH=7.4

ASA_P (at pH=7.4): Solvent accessible surface area (in Angstrom2) of all polar (|qi|>0.125) atoms (|qi| is the absolute value of the partial charge of the atom) of major microspecies at pH=7.4

ASA: Total solvent accessible surface area (in Angstrom2)

ASA+: Solvent accessible surface area (in Angstrom2) of all atoms with positive partial charge

ASA-: Solvent accessible surface area (in Angstrom2) of all atoms with negative partial charge

ASA_H: Solvent accessible surface area (in Angstrom2) of all hydrophobic (|qi|<0.125) atoms (|qi| is the absolute value of the partial charge of the atom)

ASA_P: Solvent accessible surface area (in Angstrom2) of all polar (|qi|>0.125) atoms (|qi| is the absolute value of the partial charge of the atom)

Asymmetric atoms: Number of asymmetric atoms

Balaban index: Balaban distance connectivity, which is the average distance sum connectivity

Bonds: Number of bonds including bonds of hydrogen atoms

Carbon rings: Number of rings containing carbon atoms only

Aliphatic carbon rings: Number of aliphatic rings containing carbon atoms only

Aromatic carbon rings: Number of aromatic rings containing carbon atoms only

Chain atoms: Number of chain atoms (non-ring atoms excluding hydrogens)

Chain bonds: Number of chain bonds (non-ring bonds excluding bonds of hydrogen atoms)

Chiral centers: Number of tetrahedral stereogenic center atoms.

Cyclomatic number: Smallest number of bonds which must be removed so that no circuit remains. Also known as circuit rank.

Fused aliphatic rings: Number of fused aliphatic rings

Fused aromatic rings: Number of fused aromatic rings

Fused rings: Number of fused rings

Harary index: Half-sum of the off-diagonal elements of the reciprocal molecular distance matrix

Hetero aliphatic rings: Number of aliphatic heterocycles

Hetero aromatic rings: Number of aromatic heterocycles

Hetero rings: Number of heterocycles

Hyper Wiener index: A variant of the Wiener index

Largest ring size: Size of the largest ring

Largest ring system size: Number of rings in the largest ring system

VdWSA (at pH=7.4): Van der Waals surface area of the major microspecies at pH=7.4

VdWSA: Van der Waals surface area

Platt index: Sum of the edge degrees of a molecular graph

PSA (at pH=7.4): Topological polar surface area of the major microspecies at pH=7.4

PSA: Topological polar surface area

Randic index: Harmonic sum of the geometric means of the node degrees for each edge

Ring atoms: Number of ring atoms

Ring bonds: Number of ring bonds

Rings: Number of rings (smallest set of smallest rings)

3-membered rings: Number of 3-membered rings

4-membered rings: Number of 4-membered rings

5-membered rings: Number of 5-membered rings

6-membered rings: Number of 6-membered rings

7-membered rings: Number of 7-membered rings

8-membered rings: Number of 8-membered rings

Ring systems: Number of disjunct ring systems

Rotatable bonds: Number of rotatable bonds

Smallest ring size: Size of the smallest ring

Smallest ring system size: Number of rings in the smallest ring system

Cis-trans stereo double bonds: Number of double bonds with defined cis or trans stereochemistry

Szeged index: Wiener index extended for cyclic graphs by counting the number of atoms on both sides of each bond (those atoms only which are nearer to the given side of the bond than to the other), and sum these counts.

Wiener index: Average topological atom distance (half of the sum of all atom distances)

Wiener polarity: Number of 3 bond length distances

Double bond stereoisomers: Number of double bond stereoisomers

Stereoisomers: Number of stereoisomers

Tautomers (at pH=7.4): Number of dominant tautomers at pH=7.4

Tetrahedral stereoisomers: Number of tetrahedral stereoisomers

H-bond acceptors: Number of hydrogen bond acceptor atoms

H-bond acceptors (at pH=7.4): Number of hydrogen bond acceptor atoms of the major microspecies at pH=7.4

H-bond acceptor sites: Number of hydrogen bond acceptor sites

H-bond acceptor sites (at pH=7.4): Number of hydrogen bond acceptor sites of the major microspecies at pH=7.4

H-bond donors: Number of hydrogen bond donor atoms

H-bond donors (at pH=7.4): Number of hydrogen bond donor atoms of the major microspecies at pH=7.4

H-bond donor sites: Number of hydrogen bond donor sites

H-bond donor sites (at pH=7.4): Number of hydrogen bond donor sites of the major microspecies at pH=7.4

HMO Pi energy: Pi energy of the aromatic ring(s) (dimension beta)

HMO Pi energy (at pH=7.4): Pi energy of the aromatic ring(s) (dimension beta) of the major microspecies at pH=7.4

Refractivity: Molar refractivity

Resonants: Number of resonance structures

RO5 violations (at pH=7.4): Number of rule-of-five violations of the major microspecies at pH=7.4

RO5 violations: Number of rule-of-five violations

RO3 violations (at pH=7.4): Number of rule-of-three violations of the major microspecies at pH=7.4

RO3 violations: Number of rule-of-three violations

advancedpropertieschemaxon.txt · Last modified: 2013/10/11 14:41 by rkiss