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KEYORGANICS-ZINC03063578

 MMsINC code: MMs02111944
Type: Neutral
Formula: C20H13Cl3N2O
SMILES:   Clc1cc(ccc1)COn1c2cc(Cl)ccc2nc1-c1ccc(Cl)cc1
InChI:   InChI=1/C20H13Cl3N2O/c21-15-6-4-14(5-7-15)20-24-18-9-8-17(23)11-19(18)25(20)26-12-13-2-1-3-16(22)10-13/h1-11H,12H2

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Potential Energy
Epot(MMFF94)=68.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.696 g/mol  logS: -8.4878  SlogP: 6.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256864  Sterimol/B1: 2.69258  Sterimol/B2: 2.87958  Sterimol/B3: 3.14135
  Sterimol/B4: 11.1429  Sterimol/L: 15.3525 
 
 Surface and Volume Properties
  Accessible surface: 618.77  Positive charged surface: 221.259  Negative charged surface: 397.511  Volume: 347.75
  Hydrophobic surface: 586.576  Hydrophilic surface: 32.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.