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NCID-ZINC01578273

 MMsINC code: MMs02236362
Type: Neutral
Formula: C18H13NO2
SMILES:   O=C1C2=C(N(CC)C(=O)c3c2cccc3)c2c1cccc2
InChI:   InChI=1/C18H13NO2/c1-2-19-16-12-8-4-5-9-13(12)17(20)15(16)11-7-3-6-10-14(11)18(19)21/h3-10H,2H2,1H3

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Potential Energy
Epot(MMFF94)=82.4052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.307 g/mol  logS: -4.67724  SlogP: 3.2269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308155  Sterimol/B1: 2.0715  Sterimol/B2: 2.31185  Sterimol/B3: 3.44901
  Sterimol/B4: 8.0277  Sterimol/L: 13.8134 
 
 Surface and Volume Properties
  Accessible surface: 469.527  Positive charged surface: 264.084  Negative charged surface: 205.442  Volume: 263.875
  Hydrophobic surface: 380.99  Hydrophilic surface: 88.537
 
 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.