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PUBCHEM-ZINC06091140

 MMsINC code: MMs03537117
Type: Neutral
Formula: C12H6Cl3NO2
SMILES:   Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1N
InChI:   InChI=1/C12H6Cl3NO2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,16H2

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Potential Energy
Epot(MMFF94)=64.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.544 g/mol  logS: -6.05203  SlogP: 5.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.25627e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09825  Sterimol/B3: 2.89003
  Sterimol/B4: 5.33228  Sterimol/L: 14.2223 
 
 Surface and Volume Properties
  Accessible surface: 457.729  Positive charged surface: 178.09  Negative charged surface: 279.64  Volume: 235.625
  Hydrophobic surface: 405.342  Hydrophilic surface: 52.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.