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PUBCHEM-ZINC06093770

 MMsINC code: MMs03539943
Type: Neutral
Formula: C12H5Cl3O2
SMILES:   Clc1c2Oc3c(Oc2c(Cl)cc1)cccc3Cl
InChI:   InChI=1/C12H5Cl3O2/c13-6-2-1-3-9-10(6)17-12-8(15)5-4-7(14)11(12)16-9/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5785 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: 1.71678e-07  Sterimol/B1: 2.09746  Sterimol/B2: 2.09805  Sterimol/B3: 4.40125
  Sterimol/B4: 5.93097  Sterimol/L: 12.0247 
 
 Surface and Volume Properties
  Accessible surface: 440.332  Positive charged surface: 151.831  Negative charged surface: 288.501  Volume: 224
  Hydrophobic surface: 440.332  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.