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ASINEX-ZINC04218271

 MMsINC code: MMs00319079
Type: Ionized
Formula: C9H6ClO3-
SMILES:   Clc1cc2CC(Oc2cc1)C(=O)[O-]
InChI:   InChI=1/C9H7ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-3,8H,4H2,(H,11,12)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.597 g/mol  logS: -2.60971  SlogP: 0.39337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481148  Sterimol/B1: 2.75699  Sterimol/B2: 3.03174  Sterimol/B3: 3.24046
  Sterimol/B4: 4.72119  Sterimol/L: 11.9255 
 
 Surface and Volume Properties
  Accessible surface: 359.295  Positive charged surface: 150.829  Negative charged surface: 208.466  Volume: 162.75
  Hydrophobic surface: 254.686  Hydrophilic surface: 104.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00319078
ASINEX-ZINC04218271