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PUBCHEM-ZINC06714489

 MMsINC code: MMs03848159
Type: Neutral
Formula: C13H15NO2
SMILES:   O1CC\C(=C\Nc2cc(cc(c2)C)C)\C1=O
InChI:   InChI=1/C13H15NO2/c1-9-5-10(2)7-12(6-9)14-8-11-3-4-16-13(11)15/h5-8,14H,3-4H2,1-2H3/b11-8-

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Potential Energy
Epot(MMFF94)=52.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.85027  SlogP: 2.54614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186583  Sterimol/B1: 2.06799  Sterimol/B2: 2.63181  Sterimol/B3: 2.76812
  Sterimol/B4: 7.20623  Sterimol/L: 14.1294 
 
 Surface and Volume Properties
  Accessible surface: 454.104  Positive charged surface: 283.42  Negative charged surface: 170.683  Volume: 221.25
  Hydrophobic surface: 383.303  Hydrophilic surface: 70.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03848160
PUBCHEM-ZINC06714489