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ASINEX-ZINC04218271

 MMsINC code: MMs00319078
Type: Neutral
Formula: C9H7ClO3
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)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.605 g/mol  logS: -2.34926  SlogP: 1.72807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407061  Sterimol/B1: 2.63253  Sterimol/B2: 3.11733  Sterimol/B3: 3.28283
  Sterimol/B4: 4.61044  Sterimol/L: 12.5435 
 
 Surface and Volume Properties
  Accessible surface: 370.539  Positive charged surface: 177.966  Negative charged surface: 192.573  Volume: 165.75
  Hydrophobic surface: 258.767  Hydrophilic surface: 111.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00319079
ASINEX-ZINC04218271