Differences

This shows you the differences between two versions of the page.

--- propertiesmcule [2012/10/11 22:27] – created rkiss
+++ propertiesmcule [2012/10/14 11:18] – rkiss
@@ Line 1: / Line 1: @@
-Components: Number of components of the entry
+====== mcule properties ======
-Mass: Average molecular mass calculated from the atomic masses of all isotopes weighted by their natural occurrence
-Chiral centers: Number of chiral centers
+**Components:** Number of components of the entry
+**Mass:** Average molecular mass calculated from the atomic masses of all isotopes weighted by their natural occurrence
+**Chiral centers:** Number of chiral centers
 R/S chiral centers: Number of chiral centers with R or S configurations
-Unknown chiral centers: Number of chiral centers with unknown configuration
-Undefined chiral centers: Number of chiral centers with undefined configuration
+**Unknown chiral centers:** Number of chiral centers with unknown configuration
-Stereo double bonds: Number of stereo double bonds
-cis-trans stereo double bonds: Number of stereo double bonds with cis or trans configuration
+**Undefined chiral centers:** Number of chiral centers with undefined configuration
-Unknown stereo double bonds: Number of stereo double bonds with unknown configuration
-Undefined stereo double bonds: Number of stereo double bonds with undefined configuration
+**Stereo double bonds:** Number of stereo double bonds
-Atoms: Number of atoms
-Heavy atoms: Number of heavy atoms
+**Cis-trans stereo double bonds:** Number of stereo double bonds with cis or trans configuration
-Hydrogen atoms: Number of H atoms
-Heteroatoms: Number of atoms except C and H atoms
+**Unknown stereo double bonds:** Number of stereo double bonds with unknown configuration
-N/O atoms: Number of N and O atoms
-Inorganic atoms: Number of atoms except H, C, N, O, S, P, F, Cl, Br, I and B atoms
+**Undefined stereo double bonds:** Number of stereo double bonds with undefined configuration
-Halogen atoms: Number of F, Cl, Br and I atoms
-logP: Logarithm of the octanol/water partition coefficient
+**Atoms:** Number of atoms
-PSA: Polar surface area
-Refractivity: Molar refractivity
+**Heavy atoms:** Number of heavy atoms
-Rings: Number of rings
-Rotatable bonds: Number of rotatable bonds
+**Hydrogen atoms:** Number of H atoms
-H-bond donors: Number of H-bond donors
-H-bond acceptors: Number of H-bond acceptors
+**Heteroatoms:** Number of atoms except C and H atoms
-RO5 violations: Number of rule-of-five (link) violations
-RO3 violations: Number of rule-of-three (link) violations
+**N/O atoms:** Number of N and O atoms
+**Inorganic atoms:** Number of atoms except H, C, N, O, S, P, F, Cl, Br, I and B atoms
+**Halogen atoms:** Number of F, Cl, Br and I atoms
+**logP:** Logarithm of the octanol/water partition coefficient
+**PSA:** Polar surface area
+**Refractivity:** Molar refractivity
+**Rings:** Number of rings
+**Rotatable bonds:** Number of rotatable bonds
+**H-bond donors:** Number of H-bond donors
+**H-bond acceptors:** Number of H-bond acceptors
+**RO5 violations:** Number of [[http://en.wikipedia.org/wiki/Rule_of_five|rule-of-five]] violations
+**RO3 violations:** Number of [[http://www.nature.com/nrd/journal/v3/n8/box/nrd1467_BX1.html|rule-of-three]] violations