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ENAMINE-ZINC03267981

 MMsINC code: MMs01340654
Type: Neutral
Formula: C9H8Cl2O2
SMILES:   Clc1cc(C(=O)C)c(O)c(c1)CCl
InChI:   InChI=1/C9H8Cl2O2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.067 g/mol  logS: -2.80833  SlogP: 3.2534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472771  Sterimol/B1: 2.39262  Sterimol/B2: 3.63218  Sterimol/B3: 3.6381
  Sterimol/B4: 6.05487  Sterimol/L: 11.218 
 
 Surface and Volume Properties
  Accessible surface: 386.317  Positive charged surface: 164.56  Negative charged surface: 221.757  Volume: 182.375
  Hydrophobic surface: 240.118  Hydrophilic surface: 146.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.