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PUBCHEM-ZINC03756923

 MMsINC code: MMs03071534
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)c1c2c(nc(c1)CC)cc(cc2C)C
InChI:   InChI=1/C14H15NO2/c1-4-10-7-11(14(16)17)13-9(3)5-8(2)6-12(13)15-10/h5-7H,4H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -3.40582  SlogP: 3.11221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053131  Sterimol/B1: 2.47525  Sterimol/B2: 3.5411  Sterimol/B3: 4.00749
  Sterimol/B4: 7.04731  Sterimol/L: 12.1416 
 
 Surface and Volume Properties
  Accessible surface: 450.981  Positive charged surface: 272.064  Negative charged surface: 172.601  Volume: 228.875
  Hydrophobic surface: 337.082  Hydrophilic surface: 113.899
 
 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


MMs03071535
PUBCHEM-ZINC03756923