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PUBCHEM-ZINC02504574

 MMsINC code: MMs02890079
Type: Neutral
Formula: C10H8ClNO2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.632 g/mol  logS: -2.43994  SlogP: 2.44837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780218  Sterimol/B1: 3.10571  Sterimol/B2: 3.13263  Sterimol/B3: 4.69388
  Sterimol/B4: 5.0138  Sterimol/L: 11.4027 
 
 Surface and Volume Properties
  Accessible surface: 386.859  Positive charged surface: 188.825  Negative charged surface: 194.452  Volume: 181
  Hydrophobic surface: 249.994  Hydrophilic surface: 136.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02890080
PUBCHEM-ZINC02504574