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KEYORGANICS-ZINC03063581

 MMsINC code: MMs02111945
Type: Neutral
Formula: C20H13Cl3N2O
SMILES:   Clc1ccccc1COn1c2cc(Cl)ccc2nc1-c1ccc(Cl)cc1
InChI:   InChI=1/C20H13Cl3N2O/c21-15-7-5-13(6-8-15)20-24-18-10-9-16(22)11-19(18)25(20)26-12-14-3-1-2-4-17(14)23/h1-11H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.735 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: 0.0964583  Sterimol/B1: 2.5158  Sterimol/B2: 5.1935  Sterimol/B3: 6.34103
  Sterimol/B4: 9.67404  Sterimol/L: 14.6549 
 
 Surface and Volume Properties
  Accessible surface: 630.778  Positive charged surface: 238.576  Negative charged surface: 392.202  Volume: 349
  Hydrophobic surface: 607.09  Hydrophilic surface: 23.688
 
 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.