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PUBCHEM-ZINC05594274

 MMsINC code: MMs03317678
Type: Neutral
Formula: C19H15NO2
SMILES:   Oc1ccc2c(cccc2)c1\C=C\C(=O)c1ccccc1N
InChI:   InChI=1/C19H15NO2/c20-17-8-4-3-7-16(17)19(22)12-10-15-14-6-2-1-5-13(14)9-11-18(15)21/h1-12,21H,20H2/b12-10+

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Potential Energy
Epot(MMFF94)=104.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -5.20032  SlogP: 4.0237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0615996  Sterimol/B1: 2.57594  Sterimol/B2: 3.28333  Sterimol/B3: 4.53093
  Sterimol/B4: 6.47612  Sterimol/L: 15.6218 
 
 Surface and Volume Properties
  Accessible surface: 535.104  Positive charged surface: 295.974  Negative charged surface: 228.059  Volume: 284.125
  Hydrophobic surface: 420.026  Hydrophilic surface: 115.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.