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PUBCHEM-ZINC05701022

 MMsINC code: MMs03353258
Type: Neutral
Formula: C9H7Cl3O2
SMILES:   ClC(Cl)(Cl)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C9H7Cl3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.512 g/mol  logS: -4.14793  SlogP: 3.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314619  Sterimol/B1: 2.89466  Sterimol/B2: 3.50166  Sterimol/B3: 3.74438
  Sterimol/B4: 4.21444  Sterimol/L: 12.8057 
 
 Surface and Volume Properties
  Accessible surface: 419.838  Positive charged surface: 165.912  Negative charged surface: 253.926  Volume: 200
  Hydrophobic surface: 211.584  Hydrophilic surface: 208.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.