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PUBCHEM-ZINC02003138

 MMsINC code: MMs02844752
Type: Neutral
Formula: C12H6Cl2O2
SMILES:   Clc1c2Oc3c(Oc2c(Cl)cc1)cccc3
InChI:   InChI=1/C12H6Cl2O2/c13-7-5-6-8(14)12-11(7)15-9-3-1-2-4-10(9)16-12/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.084 g/mol  logS: -5.59686  SlogP: 4.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.96269e-07  Sterimol/B1: 2.09771  Sterimol/B2: 2.09819  Sterimol/B3: 4.4746
  Sterimol/B4: 5.8571  Sterimol/L: 11.9937 
 
 Surface and Volume Properties
  Accessible surface: 423.642  Positive charged surface: 172.045  Negative charged surface: 251.597  Volume: 207.875
  Hydrophobic surface: 423.642  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.