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PUBCHEM-ZINC00900742

 MMsINC code: MMs02742196
Type: Neutral
Formula: C12H4Cl4O2
SMILES:   Clc1c(Cl)c(Cl)c2Oc3c(Oc2c1Cl)cccc3
InChI:   InChI=1/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.974 g/mol  logS: -7.06544  SlogP: 6.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38297e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10011  Sterimol/B3: 4.4752
  Sterimol/B4: 5.85745  Sterimol/L: 13.1217 
 
 Surface and Volume Properties
  Accessible surface: 459.767  Positive charged surface: 146.433  Negative charged surface: 313.334  Volume: 236.625
  Hydrophobic surface: 459.767  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.