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CHEMDIV-ZINC00535706

 MMsINC code: MMs00854958
Type: Neutral
Formula: C10H13NO2
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)C
InChI:   InChI=1/C10H13NO2/c1-6-9-7(12)4-10(2,3)5-8(9)13-11-6/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -2.10045  SlogP: 2.13809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155273  Sterimol/B1: 3.3797  Sterimol/B2: 3.49464  Sterimol/B3: 3.64952
  Sterimol/B4: 4.34174  Sterimol/L: 11.2268 
 
 Surface and Volume Properties
  Accessible surface: 361.736  Positive charged surface: 216.022  Negative charged surface: 145.715  Volume: 176.25
  Hydrophobic surface: 268.011  Hydrophilic surface: 93.725
 
 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.