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ENAMINE-ZINC03247618

 MMsINC code: MMs01328777
Type: Neutral
Formula: C13H15NO2
SMILES:   o1c(ccc1\C=C(\C(=O)C(C)(C)C)/C#N)C
InChI:   InChI=1/C13H15NO2/c1-9-5-6-11(16-9)7-10(8-14)12(15)13(2,3)4/h5-7H,1-4H3/b10-7+

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Potential Energy
Epot(MMFF94)=51.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -3.2602  SlogP: 3.1102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.064318  Sterimol/B1: 2.41355  Sterimol/B2: 3.62338  Sterimol/B3: 3.62522
  Sterimol/B4: 5.93004  Sterimol/L: 13.5118 
 
 Surface and Volume Properties
  Accessible surface: 441.719  Positive charged surface: 251.62  Negative charged surface: 190.099  Volume: 224.375
  Hydrophobic surface: 328.841  Hydrophilic surface: 112.878
 
 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.