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PUBCHEM-ZINC01996181

 MMsINC code: MMs02839292
Type: Neutral
Formula: C12H5Cl3O2
SMILES:   Clc1c2Oc3c(Oc2ccc1Cl)c(Cl)ccc3
InChI:   InChI=1/C12H5Cl3O2/c13-6-4-5-9-12(10(6)15)17-8-3-1-2-7(14)11(8)16-9/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.529 g/mol  logS: -6.33115  SlogP: 5.5448  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.01425e-07  Sterimol/B1: 2.0978  Sterimol/B2: 2.0982  Sterimol/B3: 4.23204
  Sterimol/B4: 5.90221  Sterimol/L: 13.2283 
 
 Surface and Volume Properties
  Accessible surface: 443.332  Positive charged surface: 155.65  Negative charged surface: 287.682  Volume: 223.125
  Hydrophobic surface: 443.332  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.