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PUBCHEM-ZINC03756924

 MMsINC code: MMs03071536
Type: Neutral
Formula: C15H15NO2
SMILES:   OC(=O)c1c2c(nc(c1)C1CC1)cc(cc2C)C
InChI:   InChI=1/C15H15NO2/c1-8-5-9(2)14-11(15(17)18)7-12(10-3-4-10)16-13(14)6-8/h5-7,10H,3-4H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.50555  SlogP: 3.42724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476161  Sterimol/B1: 2.35007  Sterimol/B2: 2.79665  Sterimol/B3: 3.23583
  Sterimol/B4: 8.16759  Sterimol/L: 13.0847 
 
 Surface and Volume Properties
  Accessible surface: 458.936  Positive charged surface: 265.326  Negative charged surface: 188.952  Volume: 237.875
  Hydrophobic surface: 318.802  Hydrophilic surface: 140.134
 
 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


MMs03071537
PUBCHEM-ZINC03756924