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PUBCHEM-ZINC05844527

 MMsINC code: MMs03412772
Type: Neutral
Formula: C12H4Cl4O2
SMILES:   Clc1c(Cl)c2Oc3c(Oc2cc1Cl)cc(Cl)cc3
InChI:   InChI=1/C12H4Cl4O2/c13-5-1-2-7-8(3-5)17-9-4-6(14)10(15)11(16)12(9)18-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6267 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: 1.96598e-07  Sterimol/B1: 2.09768  Sterimol/B2: 2.09773  Sterimol/B3: 4.31688
  Sterimol/B4: 4.79878  Sterimol/L: 14.3285 
 
 Surface and Volume Properties
  Accessible surface: 464.56  Positive charged surface: 138.412  Negative charged surface: 326.147  Volume: 236
  Hydrophobic surface: 464.56  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.