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PUBCHEM-ZINC03756713

 MMsINC code: MMs03071368
Type: Neutral
Formula: C15H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2CC)C1CC1
InChI:   InChI=1/C15H15NO2/c1-2-9-4-3-5-11-12(15(17)18)8-13(10-6-7-10)16-14(9)11/h3-5,8,10H,2,6-7H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.2334  SlogP: 3.37277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661254  Sterimol/B1: 2.3512  Sterimol/B2: 2.51911  Sterimol/B3: 3.71204
  Sterimol/B4: 8.22395  Sterimol/L: 11.7831 
 
 Surface and Volume Properties
  Accessible surface: 468.659  Positive charged surface: 289.246  Negative charged surface: 173.483  Volume: 239.25
  Hydrophobic surface: 306.2  Hydrophilic surface: 162.459
 
 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


MMs03071369
PUBCHEM-ZINC03756713