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PUBCHEM-ZINC02178967

 MMsINC code: MMs02881790
Type: Neutral
Formula: C7H7Cl2O3P
SMILES:   Clc1cc(Cl)ccc1CP(O)(O)=O
InChI:   InChI=1/C7H7Cl2O3P/c8-6-2-1-5(7(9)3-6)4-13(10,11)12/h1-3H,4H2,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.01 g/mol  logS: -2.1575  SlogP: 1.8673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109703  Sterimol/B1: 2.45629  Sterimol/B2: 3.11963  Sterimol/B3: 3.29542
  Sterimol/B4: 6.09378  Sterimol/L: 12.3311 
 
 Surface and Volume Properties
  Accessible surface: 382.191  Positive charged surface: 140.4  Negative charged surface: 241.791  Volume: 180.125
  Hydrophobic surface: 258.78  Hydrophilic surface: 123.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.