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ASINEX-ZINC00374837

 MMsINC code: MMs00126049
Type: Neutral
Formula: C9H6ClNO3
SMILES:   Clc1cc2OC(=O)N(c2cc1)C(=O)C
InChI:   InChI=1/C9H6ClNO3/c1-5(12)11-7-3-2-6(10)4-8(7)14-9(11)13/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.604 g/mol  logS: -3.18533  SlogP: 2.2053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011731  Sterimol/B1: 2.37461  Sterimol/B2: 2.3755  Sterimol/B3: 3.42888
  Sterimol/B4: 4.15706  Sterimol/L: 12.4874 
 
 Surface and Volume Properties
  Accessible surface: 363.672  Positive charged surface: 160.217  Negative charged surface: 203.455  Volume: 173.375
  Hydrophobic surface: 268.921  Hydrophilic surface: 94.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.