Descriptor 
Description 
Source 
Molecular Weight 
Sum of average atomic weights. 
OEChem 
Heavy Atoms 
Number of nonhydrogen atoms. 
OEChem 
Carbons, Nitrogens, Oxygens 
Number of respective atoms. 
OEChem 
XLogP 
Predicted octanolwater partition coefficient, used to infer permeability through biological membranes. 
XLogP 
LogP (Chemaxon) 
Another predicted log P value. 
ChemAxon Calculator Plugin 
Rotatable Bonds 
Number of "single, nonring bond[s] between two nonterminal, nontriplebonded atoms." Reflects molecular "flexibility." 
OEChem 
HBond Donors 
Number of Lipinski Hbond donors, simply defined as any hydrogens attached to a nitrogen or oxygen. 
OEChem 
HBond Acceptors 
Number of Lipinski Hbond acceptor, simply defined as any nitrogens or oxygens. 
OEChem 
Chiral Atoms 
Number of chiral atoms / stereocenters. That is, an atom with ≥ 4 distinct neighbors such that different connection arrangements cannot be achieved by simply rotating about the atom. 
OEChem 
Chiral Bonds 
Number of chiral bonds. In particular, double bonds with distint constituent pairs at both ends such that rotating about the bond would yield a different configuration. 
OEChem 
Rigid Segments 
Number of rigid segments. That is, segments containing no rotatable bonds or segments delimited by rotatable bonds. 
OEChem 
Solvation Energy 

ZAP 
Solvation Area 

ZAP 
Solvation Total 

ZAP 
Solvation Coulombic 

ZAP 
3D Coordinates 
Predicted 3D atom coordinate geometry including isomer enumeration.
Not a searchable descriptor, but available for download and usage from
chemical isomer downloads.

Corina 