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NCID-ZINC01689473

 MMsINC code: MMs02321965
Type: Neutral
Formula: C18H11Cl4O5P
SMILES:   Clc1c(OP(Oc2ccccc2)(Oc2ccccc2)=O)c(Cl)c(Cl)c(O)c1Cl
InChI:   InChI=1/C18H11Cl4O5P/c19-13-15(21)18(16(22)14(20)17(13)23)27-28(24,25-11-7-3-1-4-8-11)26-12-9-5-2-6-10-12/h1-10,23H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.067 g/mol  logS: -7.54739  SlogP: 6.5805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148088  Sterimol/B1: 3.89062  Sterimol/B2: 4.53296  Sterimol/B3: 4.62296
  Sterimol/B4: 5.91841  Sterimol/L: 15.2844 
 
 Surface and Volume Properties
  Accessible surface: 594.887  Positive charged surface: 242.11  Negative charged surface: 352.776  Volume: 361
  Hydrophobic surface: 528.195  Hydrophilic surface: 66.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.