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PUBCHEM-ZINC01532128

 MMsINC code: MMs02813503
Type: Neutral
Formula: C12H5Cl5O
SMILES:   Clc1cc(Cl)c(Cl)cc1Oc1ccc(Cl)cc1Cl
InChI:   InChI=1/C12H5Cl5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.436 g/mol  logS: -6.83904  SlogP: 6.7459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142197  Sterimol/B1: 2.42889  Sterimol/B2: 4.93917  Sterimol/B3: 5.33603
  Sterimol/B4: 5.8646  Sterimol/L: 14.1124 
 
 Surface and Volume Properties
  Accessible surface: 491.124  Positive charged surface: 110.635  Negative charged surface: 380.489  Volume: 252.875
  Hydrophobic surface: 491.124  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.