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ASINEX-ZINC04936822

 MMsINC code: MMs00405661
Type: Ionized
Formula: C10H6ClN2O2-
SMILES:   Clc1ccc(-n2nccc2)cc1C(=O)[O-]
InChI:   InChI=1/C10H7ClN2O2/c11-9-3-2-7(6-8(9)10(14)15)13-5-1-4-12-13/h1-6H,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.623 g/mol  logS: -2.50293  SlogP: 0.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118096  Sterimol/B1: 2.74444  Sterimol/B2: 2.77051  Sterimol/B3: 4.31595
  Sterimol/B4: 4.39094  Sterimol/L: 12.5735 
 
 Surface and Volume Properties
  Accessible surface: 392.707  Positive charged surface: 150.516  Negative charged surface: 242.191  Volume: 187.875
  Hydrophobic surface: 274.648  Hydrophilic surface: 118.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00405660
ASINEX-ZINC04936822