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PUBCHEM-ZINC05470423

 MMsINC code: MMs03279033
Type: Neutral
Formula: C11H15NO2
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC
InChI:   InChI=1/C11H15NO2/c1-4-7-10-8(13)5-11(2,3)6-9(10)14-12-7/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.30222  SlogP: 2.39204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147751  Sterimol/B1: 2.99397  Sterimol/B2: 3.11551  Sterimol/B3: 4.20391
  Sterimol/B4: 4.74209  Sterimol/L: 11.7468 
 
 Surface and Volume Properties
  Accessible surface: 386.164  Positive charged surface: 247.635  Negative charged surface: 138.529  Volume: 191.75
  Hydrophobic surface: 275.815  Hydrophilic surface: 110.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.