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PUBCHEM-ZINC02569332

 MMsINC code: MMs02902476
Type: Neutral
Formula: C12H3Cl5O2
SMILES:   Clc1c(Cl)c2Oc3c(Oc2cc1Cl)ccc(Cl)c3Cl
InChI:   InChI=1/C12H3Cl5O2/c13-4-1-2-6-11(9(4)16)19-12-7(18-6)3-5(14)8(15)10(12)17/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.083 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: 1.7864e-07  Sterimol/B1: 2.09731  Sterimol/B2: 2.09906  Sterimol/B3: 2.56475
  Sterimol/B4: 6.63143  Sterimol/L: 14.3005 
 
 Surface and Volume Properties
  Accessible surface: 477.056  Positive charged surface: 126.911  Negative charged surface: 350.145  Volume: 252.625
  Hydrophobic surface: 477.056  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.