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PUBCHEM-ZINC03757232

 MMsINC code: MMs03071774
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(C)C)C
InChI:   InChI=1/C14H15NO2/c1-8(2)10-4-5-13-11(7-10)12(14(16)17)6-9(3)15-13/h4-8H,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -3.76057  SlogP: 3.36482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645842  Sterimol/B1: 3.05885  Sterimol/B2: 3.62226  Sterimol/B3: 3.62601
  Sterimol/B4: 7.13024  Sterimol/L: 13.0586 
 
 Surface and Volume Properties
  Accessible surface: 452.503  Positive charged surface: 285.383  Negative charged surface: 162.077  Volume: 228.625
  Hydrophobic surface: 307.396  Hydrophilic surface: 145.107
 
 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


MMs03071775
PUBCHEM-ZINC03757232