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PUBCHEM-ZINC02504574

 MMsINC code: MMs02890080
Type: Ionized
Formula: C10H7ClNO2-
SMILES:   Clc1cc2c([nH]cc2CC(=O)[O-])cc1
InChI:   InChI=1/C10H8ClNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.624 g/mol  logS: -2.70039  SlogP: 1.11367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640505  Sterimol/B1: 2.94041  Sterimol/B2: 3.27027  Sterimol/B3: 4.72592
  Sterimol/B4: 4.79061  Sterimol/L: 10.8465 
 
 Surface and Volume Properties
  Accessible surface: 373.171  Positive charged surface: 151.685  Negative charged surface: 217.682  Volume: 179.25
  Hydrophobic surface: 246.181  Hydrophilic surface: 126.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02890079
PUBCHEM-ZINC02504574