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PUBCHEM-ZINC06092015

 MMsINC code: MMs03538104
Type: Ionized
Formula: C8H6ClO3-
SMILES:   Clc1cc(O)c(cc1)CC(=O)[O-]
InChI:   InChI=1/C8H7ClO3/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,10H,3H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.12809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.586 g/mol  logS: -2.04854  SlogP: 0.33797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574579  Sterimol/B1: 2.76998  Sterimol/B2: 2.8693  Sterimol/B3: 3.07665
  Sterimol/B4: 4.99633  Sterimol/L: 11.4797 
 
 Surface and Volume Properties
  Accessible surface: 334.935  Positive charged surface: 126.714  Negative charged surface: 208.221  Volume: 151.25
  Hydrophobic surface: 229.687  Hydrophilic surface: 105.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03538103
PUBCHEM-ZINC06092015