logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC06766816

 MMsINC code: MMs01202300
Type: Ionized
Formula: C17H12Cl2NO2-
SMILES:   Clc1ccc(cc1)C(CC(=O)[O-])c1c2cc(Cl)ccc2[nH]c1
InChI:   InChI=1/C17H13Cl2NO2/c18-11-3-1-10(2-4-11)13(8-17(21)22)15-9-20-16-6-5-12(19)7-14(15)16/h1-7,9,13,20H,8H2,(H,21,22)/p-1/t13-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=39.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.194 g/mol  logS: -4.95906  SlogP: 3.7466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262493  Sterimol/B1: 4.01728  Sterimol/B2: 4.25012  Sterimol/B3: 5.23555
  Sterimol/B4: 6.3729  Sterimol/L: 13.4358 
 
 Surface and Volume Properties
  Accessible surface: 529.657  Positive charged surface: 202.011  Negative charged surface: 325.064  Volume: 292.625
  Hydrophobic surface: 404.551  Hydrophilic surface: 125.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01202299
COMGENEX-ZINC06766816