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PUBCHEM-ZINC06092510

 MMsINC code: MMs03538628
Type: Neutral
Formula: C12H5Cl5O2
SMILES:   Clc1c(Oc2cc(O)ccc2)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C12H5Cl5O2/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-3-1-2-5(18)4-6/h1-4,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.435 g/mol  logS: -6.47709  SlogP: 6.4515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14387  Sterimol/B1: 2.54125  Sterimol/B2: 4.35377  Sterimol/B3: 5.20074
  Sterimol/B4: 5.25016  Sterimol/L: 13.8983 
 
 Surface and Volume Properties
  Accessible surface: 488.929  Positive charged surface: 134.834  Negative charged surface: 354.095  Volume: 258
  Hydrophobic surface: 436.995  Hydrophilic surface: 51.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.