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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

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 (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

Aromatic atoms: Number of aromatic atoms

Aromatic bonds: Number of aromatic bonds

Aromatic rings: Number of aromatic 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

Bonds: Number of bonds including bonds of hydrogen atoms

Chiral centers: Number of tetrahedral stereogenic center atoms.

Hetero aliphatic rings: Number of aliphatic heterocycles

Hetero aromatic rings: Number of aromatic heterocycles

Hetero rings: Number of heterocycles

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

PSA: Topological polar surface area

Rotatable bonds: Number of rotatable bonds

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 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

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: 2020/07/09 20:18 by flack