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PUBCHEM-ZINC05452605

 MMsINC code: MMs03273291
Type: Neutral
Formula: C12H15NO
SMILES:   [O-]\[N+](=C\C=C\c1ccccc1)\C(C)C
InChI:   InChI=1/C12H15NO/c1-11(2)13(14)10-6-9-12-7-4-3-5-8-12/h3-11H,1-2H3/b9-6+,13-10-

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Potential Energy
Epot(MMFF94)=48.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.258 g/mol  logS: -2.97929  SlogP: 2.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459274  Sterimol/B1: 2.37468  Sterimol/B2: 3.85586  Sterimol/B3: 3.99232
  Sterimol/B4: 4.87385  Sterimol/L: 14.479 
 
 Surface and Volume Properties
  Accessible surface: 440.736  Positive charged surface: 244.075  Negative charged surface: 196.662  Volume: 208.625
  Hydrophobic surface: 371.538  Hydrophilic surface: 69.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.