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NCID-ZINC01746511

 MMsINC code: MMs02360858
Type: Neutral
Formula: C16H20N2O3
SMILES:   O=C1NC(=O)N(C=C1COCC)CCCc1ccccc1
InChI:   InChI=1/C16H20N2O3/c1-2-21-12-14-11-18(16(20)17-15(14)19)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=7.21103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -2.81764  SlogP: 2.09137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769348  Sterimol/B1: 2.21729  Sterimol/B2: 3.17515  Sterimol/B3: 3.77074
  Sterimol/B4: 8.8098  Sterimol/L: 15.0984 
 
 Surface and Volume Properties
  Accessible surface: 566.914  Positive charged surface: 372.912  Negative charged surface: 194.002  Volume: 286.75
  Hydrophobic surface: 424.268  Hydrophilic surface: 142.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.