Skip to main content
. Author manuscript; available in PMC: 2011 Mar 30.
Published in final edited form as: Int J Pharm. 2009 Dec 21;388(1-2):13–23. doi: 10.1016/j.ijpharm.2009.12.028

Table 4.

The descriptors used in the final model and their physical interpretation.

Input Descriptor Name Descriptor Type Physical Interpretation
D1 Average 1-electron reactivity index for a C atom Quantum-chemical Reactivity at the site of C atoms
D2 Minimum 1-electron reactivity index for a O atom Quantum-chemical Reactivity at the site of O atoms
D3 Max atomic orbital electronic population Quantum-chemical Nucleophilicity of the molecule
D4 Kier&Hall index (order 1) Topological Molecular branching
D5 RNCS Relative negative charged SA (SAMNEG*RNCG) [Zefirov's PC] Electrostatic Nucleophilic portion of the molecule's surface
D6 Tot dipole of the molecule Quantum-chemical Charge distribution of the molecule