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ASINEX-ZINC00160792

 MMsINC code: MMs00083244
Type: Neutral
Formula: C16H13NO2
SMILES:   O(CC)C(=O)/C(=C\c1c2c(ccc1)cccc2)/C#N
InChI:   InChI=1/C16H13NO2/c1-2-19-16(18)14(11-17)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2H2,1H3/b14-10+

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Potential Energy
Epot(MMFF94)=69.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -4.86448  SlogP: 3.30988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212351  Sterimol/B1: 2.81282  Sterimol/B2: 3.14528  Sterimol/B3: 4.91107
  Sterimol/B4: 4.99623  Sterimol/L: 15.7663 
 
 Surface and Volume Properties
  Accessible surface: 502.703  Positive charged surface: 274.131  Negative charged surface: 216.079  Volume: 248.625
  Hydrophobic surface: 380.351  Hydrophilic surface: 122.352
 
 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.