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PUBCHEM-ZINC02005044

 MMsINC code: MMs02845580
Type: Neutral
Formula: C12H7Cl3O
SMILES:   Clc1cc(Cl)c(Cl)cc1Oc1ccccc1
InChI:   InChI=1/C12H7Cl3O/c13-9-6-11(15)12(7-10(9)14)16-8-4-2-1-3-5-8/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.546 g/mol  logS: -5.37046  SlogP: 5.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108097  Sterimol/B1: 3.21517  Sterimol/B2: 3.43798  Sterimol/B3: 4.52355
  Sterimol/B4: 5.47502  Sterimol/L: 12.9854 
 
 Surface and Volume Properties
  Accessible surface: 444.835  Positive charged surface: 150.108  Negative charged surface: 294.727  Volume: 222.875
  Hydrophobic surface: 444.835  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.