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ENAMINE-ZINC00112877

 MMsINC code: MMs01224306
Type: Neutral
Formula: C15H10Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1cc(ccc1)C#N
InChI:   InChI=1/C15H10Cl2N2O2/c16-11-4-5-14(13(17)7-11)21-9-15(20)19-12-3-1-2-10(6-12)8-18/h1-7H,9H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=78.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.163 g/mol  logS: -5.2512  SlogP: 3.88258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157934  Sterimol/B1: 2.62602  Sterimol/B2: 2.88433  Sterimol/B3: 3.30344
  Sterimol/B4: 6.54999  Sterimol/L: 17.615 
 
 Surface and Volume Properties
  Accessible surface: 544.485  Positive charged surface: 232.564  Negative charged surface: 311.921  Volume: 276.625
  Hydrophobic surface: 417.544  Hydrophilic surface: 126.941
 
 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.