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PUBCHEM-ZINC06092108

 MMsINC code: MMs03538207
Type: Neutral
Formula: C9H6Cl2O2
SMILES:   Clc1cc(ccc1Cl)\C=C/C(O)=O
InChI:   InChI=1/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.051 g/mol  logS: -3.32868  SlogP: 3.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944422  Sterimol/B1: 2.097  Sterimol/B2: 3.21014  Sterimol/B3: 3.91018
  Sterimol/B4: 4.58082  Sterimol/L: 11.291 
 
 Surface and Volume Properties
  Accessible surface: 373.187  Positive charged surface: 146.482  Negative charged surface: 226.706  Volume: 174.625
  Hydrophobic surface: 292.306  Hydrophilic surface: 80.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.