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PUBCHEM-ZINC00113800

 MMsINC code: MMs02633403
Type: Neutral
Formula: C6H3Cl3O2
SMILES:   Clc1c(O)c(O)cc(Cl)c1Cl
InChI:   InChI=1/C6H3Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,10-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.447 g/mol  logS: -2.86385  SlogP: 3.058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206725  Sterimol/B1: 2.20938  Sterimol/B2: 2.30723  Sterimol/B3: 2.56416
  Sterimol/B4: 6.55206  Sterimol/L: 8.94762 
 
 Surface and Volume Properties
  Accessible surface: 339.551  Positive charged surface: 109.329  Negative charged surface: 230.222  Volume: 149.625
  Hydrophobic surface: 247.018  Hydrophilic surface: 92.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.