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ENAMINE-ZINC02809974

 MMsINC code: MMs01287738
Type: Neutral
Formula: C18H12Cl3O4P
SMILES:   Clc1ccc(OP(Oc2ccc(Cl)cc2)(Oc2ccc(Cl)cc2)=O)cc1
InChI:   InChI=1/C18H12Cl3O4P/c19-13-1-7-16(8-2-13)23-26(22,24-17-9-3-14(20)4-10-17)25-18-11-5-15(21)6-12-18/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.623 g/mol  logS: -7.17505  SlogP: 6.2215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979802  Sterimol/B1: 2.37761  Sterimol/B2: 4.6571  Sterimol/B3: 5.71187
  Sterimol/B4: 6.46636  Sterimol/L: 16.6835 
 
 Surface and Volume Properties
  Accessible surface: 603.585  Positive charged surface: 210.476  Negative charged surface: 393.109  Volume: 344.5
  Hydrophobic surface: 559.185  Hydrophilic surface: 44.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.