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ASINEX-ZINC00206156

 MMsINC code: MMs00092146
Type: Ionized
Formula: C9H6ClN2O2-
SMILES:   Clc1cc2nc([nH]c2cc1)CC(=O)[O-]
InChI:   InChI=1/C9H7ClN2O2/c10-5-1-2-6-7(3-5)12-8(11-6)4-9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.82788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.612 g/mol  logS: -2.66201  SlogP: 0.50867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150948  Sterimol/B1: 2.4626  Sterimol/B2: 2.66407  Sterimol/B3: 3.08971
  Sterimol/B4: 4.8401  Sterimol/L: 13.3805 
 
 Surface and Volume Properties
  Accessible surface: 376.296  Positive charged surface: 158.599  Negative charged surface: 217.697  Volume: 172.5
  Hydrophobic surface: 254.923  Hydrophilic surface: 121.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00092145
ASINEX-ZINC00206156