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PUBCHEM-ZINC06092015

 MMsINC code: MMs03538103
Type: Neutral
Formula: C8H7ClO3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.594 g/mol  logS: -1.78809  SlogP: 1.67267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117662  Sterimol/B1: 2.42324  Sterimol/B2: 2.81983  Sterimol/B3: 3.36877
  Sterimol/B4: 5.31182  Sterimol/L: 11.8429 
 
 Surface and Volume Properties
  Accessible surface: 353.379  Positive charged surface: 173.811  Negative charged surface: 179.567  Volume: 156.25
  Hydrophobic surface: 219.38  Hydrophilic surface: 133.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03538104
PUBCHEM-ZINC06092015