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PUBCHEM-ZINC06131349

 MMsINC code: MMs03551874
Type: Neutral
Formula: C18H17NO2
SMILES:   O(NC(\C=C/c1ccccc1)=C)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H17NO2/c1-14-8-12-17(13-9-14)18(20)21-19-15(2)10-11-16-6-4-3-5-7-16/h3-13,19H,2H2,1H3/b11-10-

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Potential Energy
Epot(MMFF94)=122.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -4.77332  SlogP: 3.88352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579553  Sterimol/B1: 3.19499  Sterimol/B2: 3.89276  Sterimol/B3: 5.19412
  Sterimol/B4: 5.57455  Sterimol/L: 14.9342 
 
 Surface and Volume Properties
  Accessible surface: 521.513  Positive charged surface: 297.745  Negative charged surface: 223.768  Volume: 285.625
  Hydrophobic surface: 465.162  Hydrophilic surface: 56.351
 
 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: no related molecules available.