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ASINEX-ZINC00318823

 MMsINC code: MMs00117732
Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1c(cc(OCC(=O)Nc2ccc(cc2)C#N)cc1C)C
InChI:   InChI=1/C17H15ClN2O2/c1-11-7-15(8-12(2)17(11)18)22-10-16(21)20-14-5-3-13(9-19)4-6-14/h3-8H,10H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=90.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -4.83785  SlogP: 3.84602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152995  Sterimol/B1: 2.26121  Sterimol/B2: 2.36393  Sterimol/B3: 3.02135
  Sterimol/B4: 6.92287  Sterimol/L: 19.4492 
 
 Surface and Volume Properties
  Accessible surface: 574.052  Positive charged surface: 306.24  Negative charged surface: 267.811  Volume: 292.75
  Hydrophobic surface: 438.316  Hydrophilic surface: 135.736
 
 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.