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PUBCHEM-ZINC06091141

 MMsINC code: MMs03537118
Type: Neutral
Formula: C12H5Cl3O3
SMILES:   Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1O
InChI:   InChI=1/C12H5Cl3O3/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4,16H

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Potential Energy
Epot(MMFF94)=56.9132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.528 g/mol  logS: -5.9692  SlogP: 5.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00279932  Sterimol/B1: 2.10124  Sterimol/B2: 2.25755  Sterimol/B3: 2.73484
  Sterimol/B4: 5.33618  Sterimol/L: 14.2394 
 
 Surface and Volume Properties
  Accessible surface: 458.93  Positive charged surface: 168.149  Negative charged surface: 290.782  Volume: 225.625
  Hydrophobic surface: 412.757  Hydrophilic surface: 46.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.