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ENAMINE-ZINC03227330

 MMsINC code: MMs01317000
Type: Neutral
Formula: C17H15Cl2O2P
SMILES:   Cl\C(=C\P(OC)(=O)\C=C(/Cl)\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C17H15Cl2O2P/c1-21-22(20,12-16(18)14-8-4-2-5-9-14)13-17(19)15-10-6-3-7-11-15/h2-13H,1H3/b16-12-,17-13+/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.185 g/mol  logS: -5.09942  SlogP: 5.3155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127106  Sterimol/B1: 2.42829  Sterimol/B2: 4.66284  Sterimol/B3: 5.39697
  Sterimol/B4: 6.54742  Sterimol/L: 13.9994 
 
 Surface and Volume Properties
  Accessible surface: 525.603  Positive charged surface: 252.34  Negative charged surface: 273.263  Volume: 313
  Hydrophobic surface: 476.481  Hydrophilic surface: 49.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.