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CHEMBRIDGE-ZINC02344910

 MMsINC code: MMs00707778
Type: Neutral
Formula: C18H15NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H15NO2/c1-11-3-6-13(7-4-11)17-10-15(18(20)21)14-9-12(2)5-8-16(14)19-17/h3-10H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -5.28584  SlogP: 4.21684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00566938  Sterimol/B1: 2.10863  Sterimol/B2: 2.51212  Sterimol/B3: 4.11793
  Sterimol/B4: 6.58506  Sterimol/L: 16.0261 
 
 Surface and Volume Properties
  Accessible surface: 523.266  Positive charged surface: 286.906  Negative charged surface: 225.739  Volume: 273.875
  Hydrophobic surface: 415.984  Hydrophilic surface: 107.282
 
 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


MMs00707779
CHEMBRIDGE-ZINC02344910