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PUBCHEM-ZINC00387934

 MMsINC code: MMs02671049
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)c1c(C)c(n(C)c1C)-c1ccccc1
InChI:   InChI=1/C14H15NO2/c1-9-12(14(16)17)10(2)15(3)13(9)11-7-5-4-6-8-11/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)=59.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.56055  SlogP: 3.36634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774675  Sterimol/B1: 2.12618  Sterimol/B2: 2.76115  Sterimol/B3: 3.07028
  Sterimol/B4: 7.19871  Sterimol/L: 12.9288 
 
 Surface and Volume Properties
  Accessible surface: 449.649  Positive charged surface: 264.765  Negative charged surface: 184.884  Volume: 230.125
  Hydrophobic surface: 351.405  Hydrophilic surface: 98.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02671050
PUBCHEM-ZINC00387934