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PUBCHEM-ZINC00137996

 MMsINC code: MMs02635199
Type: Neutral
Formula: C11H15NO2
SMILES:   OCc1c(C)c(\C=N\O)c(cc1C)C
InChI:   InChI=1/C11H15NO2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12-14/h4-5,13-14H,6H2,1-3H3/b12-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.39899  SlogP: 2.17866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446863  Sterimol/B1: 2.4476  Sterimol/B2: 2.54296  Sterimol/B3: 3.00036
  Sterimol/B4: 6.37129  Sterimol/L: 12.0691 
 
 Surface and Volume Properties
  Accessible surface: 401.14  Positive charged surface: 268.592  Negative charged surface: 132.548  Volume: 196.375
  Hydrophobic surface: 265.534  Hydrophilic surface: 135.606
 
 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: no related molecules available.