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NCID-ZINC01724381

 MMsINC code: MMs02348384
Type: Neutral
Formula: C17H15NO2
SMILES:   OC(=O)CC(C(C#N)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H15NO2/c18-12-16(14-9-5-2-6-10-14)15(11-17(19)20)13-7-3-1-4-8-13/h1-10,15-16H,11H2,(H,19,20)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -3.25353  SlogP: 3.55228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188258  Sterimol/B1: 3.58042  Sterimol/B2: 3.94537  Sterimol/B3: 4.37433
  Sterimol/B4: 6.60253  Sterimol/L: 14.2033 
 
 Surface and Volume Properties
  Accessible surface: 491.193  Positive charged surface: 259.962  Negative charged surface: 231.231  Volume: 265.875
  Hydrophobic surface: 352.503  Hydrophilic surface: 138.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02348385
NCID-ZINC01724381