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PUBCHEM-ZINC02002189

 MMsINC code: MMs02844105
Type: Neutral
Formula: C7H5Cl3O2
SMILES:   Clc1c(OC)c(O)cc(Cl)c1Cl
InChI:   InChI=1/C7H5Cl3O2/c1-12-7-4(11)2-3(8)5(9)6(7)10/h2,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.474 g/mol  logS: -3.27618  SlogP: 3.361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692538  Sterimol/B1: 2.2568  Sterimol/B2: 3.16155  Sterimol/B3: 4.38821
  Sterimol/B4: 4.4893  Sterimol/L: 11.1714 
 
 Surface and Volume Properties
  Accessible surface: 367.761  Positive charged surface: 157.591  Negative charged surface: 210.169  Volume: 169.75
  Hydrophobic surface: 314.273  Hydrophilic surface: 53.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.