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PUBCHEM-ZINC06094049

 MMsINC code: MMs03540213
Type: Neutral
Formula: C12H5Cl3O2
SMILES:   Clc1c2Oc3cc(Cl)ccc3Oc2ccc1Cl
InChI:   InChI=1/C12H5Cl3O2/c13-6-1-3-8-10(5-6)17-12-9(16-8)4-2-7(14)11(12)15/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3468 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: 1.38453e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10001  Sterimol/B3: 3.32408
  Sterimol/B4: 5.79363  Sterimol/L: 14.2496 
 
 Surface and Volume Properties
  Accessible surface: 442.428  Positive charged surface: 151.714  Negative charged surface: 290.714  Volume: 222.125
  Hydrophobic surface: 442.428  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.