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PUBCHEM-ZINC05843819

 MMsINC code: MMs03412322
Type: Neutral
Formula: C12H4Cl4O2
SMILES:   Clc1cc(Cl)c2Oc3c(Oc2c1Cl)cccc3Cl
InChI:   InChI=1/C12H4Cl4O2/c13-5-2-1-3-8-10(5)18-11-7(15)4-6(14)9(16)12(11)17-8/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8736 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: 1.86288e-07  Sterimol/B1: 2.09767  Sterimol/B2: 2.09812  Sterimol/B3: 4.29653
  Sterimol/B4: 6.03336  Sterimol/L: 13.2029 
 
 Surface and Volume Properties
  Accessible surface: 460.771  Positive charged surface: 137.386  Negative charged surface: 323.385  Volume: 238.125
  Hydrophobic surface: 460.771  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.