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PUBCHEM-ZINC01257931

 MMsINC code: MMs02791865
Type: Neutral
Formula: C15H11NO2
SMILES:   OC(=O)Cc1ccc(cc1)-c1ccccc1C#N
InChI:   InChI=1/C15H11NO2/c16-10-13-3-1-2-4-14(13)12-7-5-11(6-8-12)9-15(17)18/h1-8H,9H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.258 g/mol  logS: -4.19306  SlogP: 2.85235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567749  Sterimol/B1: 2.79974  Sterimol/B2: 3.45816  Sterimol/B3: 3.55285
  Sterimol/B4: 5.6502  Sterimol/L: 14.819 
 
 Surface and Volume Properties
  Accessible surface: 464.498  Positive charged surface: 249.939  Negative charged surface: 210.124  Volume: 232
  Hydrophobic surface: 306.473  Hydrophilic surface: 158.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02791866
PUBCHEM-ZINC01257931