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PUBCHEM-ZINC02573793

MMsINC code: MMs02903430

Type: Neutral
Formula: C12H3Cl5O2
SMILES:   Clc1cc(Cl)c2Oc3cc(Cl)c(Cl)cc3Oc2c1Cl
InChI:   InChI=1/C12H3Cl5O2/c13-4-2-8-9(3-5(4)14)19-12-10(17)6(15)1-7(16)11(12)18-8/h1-3H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.419 g/mol  logS: -7.79973  SlogP: 6.8516  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.12833e-07  Sterimol/B1: 2.09731  Sterimol/B2: 2.09922  Sterimol/B3: 3.8573
  Sterimol/B4: 6.47426  Sterimol/L: 14.2995 
 
 Surface and Volume Properties
  Accessible surface: 485.709  Positive charged surface: 120.146  Negative charged surface: 365.563  Volume: 253.125
  Hydrophobic surface: 485.709  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.