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PUBCHEM-ZINC06090874

 MMsINC code: MMs03536831
Type: Neutral
Formula: C6H3Cl3O3
SMILES:   Clc1c(O)c(Cl)c(O)c(Cl)c1O
InChI:   InChI=1/C6H3Cl3O3/c7-1-4(10)2(8)6(12)3(9)5(1)11/h10-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.446 g/mol  logS: -2.5019  SlogP: 2.7636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338384  Sterimol/B1: 2.097  Sterimol/B2: 2.59379  Sterimol/B3: 4.74582
  Sterimol/B4: 4.75129  Sterimol/L: 9.67783 
 
 Surface and Volume Properties
  Accessible surface: 351.689  Positive charged surface: 120.709  Negative charged surface: 230.98  Volume: 158.5
  Hydrophobic surface: 228.743  Hydrophilic surface: 122.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.