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CHEMBRIDGE-ZINC04870132

 MMsINC code: MMs00807495
Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1ccc(OC(C(=O)Nc2ccc(cc2)C#N)C)cc1C
InChI:   InChI=1/C17H15ClN2O2/c1-11-9-15(7-8-16(11)18)22-12(2)17(21)20-14-5-3-13(10-19)4-6-14/h3-9,12H,1-2H3,(H,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -5.00459  SlogP: 3.9261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336755  Sterimol/B1: 2.40481  Sterimol/B2: 3.2648  Sterimol/B3: 3.68324
  Sterimol/B4: 5.76662  Sterimol/L: 19.1143 
 
 Surface and Volume Properties
  Accessible surface: 572.737  Positive charged surface: 287.321  Negative charged surface: 285.417  Volume: 294.25
  Hydrophobic surface: 428.469  Hydrophilic surface: 144.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.