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CHEMBRIDGE-ZINC04834324

 MMsINC code: MMs00796256
Type: Neutral
Formula: C15H9Cl3N2O2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C15H9Cl3N2O2/c16-11-5-13(18)14(6-12(11)17)22-8-15(21)20-10-3-1-9(7-19)2-4-10/h1-6H,8H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=85.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.608 g/mol  logS: -5.98549  SlogP: 4.53598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128518  Sterimol/B1: 2.20587  Sterimol/B2: 3.32829  Sterimol/B3: 3.9105
  Sterimol/B4: 5.85951  Sterimol/L: 19.4709 
 
 Surface and Volume Properties
  Accessible surface: 571.857  Positive charged surface: 220.543  Negative charged surface: 351.313  Volume: 289.875
  Hydrophobic surface: 444.553  Hydrophilic surface: 127.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.