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PUBCHEM-ZINC06520571

 MMsINC code: MMs03779021
Type: Neutral
Formula: C16H18N2O4
SMILES:   O=C1NC(=O)N(COCCO)C(\C=C\c2ccccc2)=C1C
InChI:   InChI=1/C16H18N2O4/c1-12-14(8-7-13-5-3-2-4-6-13)18(11-22-10-9-19)16(21)17-15(12)20/h2-8,19H,9-11H2,1H3,(H,17,20,21)/b8-7+

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Potential Energy
Epot(MMFF94)=95.5767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -2.54213  SlogP: 1.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970241  Sterimol/B1: 2.17137  Sterimol/B2: 3.18597  Sterimol/B3: 4.57143
  Sterimol/B4: 9.39682  Sterimol/L: 13.6345 
 
 Surface and Volume Properties
  Accessible surface: 532.094  Positive charged surface: 335.971  Negative charged surface: 196.123  Volume: 283.125
  Hydrophobic surface: 365.989  Hydrophilic surface: 166.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.