Differences

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

--- propertiesmcule [2012/10/14 11:18] – rkiss
+++ propertiesmcule [2013/10/11 12:56] (current) – removed rkiss
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-====== mcule properties ======
-**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
-**Stereo double bonds:** Number of stereo double bonds
-**Cis-trans stereo double bonds:** Number of stereo double bonds with cis or trans 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
-**Atoms:** Number of atoms
-**Heavy atoms:** Number of heavy atoms
-**Hydrogen atoms:** Number of H atoms
-**Heteroatoms:** Number of atoms except C and H atoms
-**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