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PUBCHEM-ZINC06520573

 MMsINC code: MMs03779023
Type: Neutral
Formula: C16H16N2O4
SMILES:   O=C1NC(=O)N(COCCO)C(C#Cc2ccccc2)=C1C
InChI:   InChI=1/C16H16N2O4/c1-12-14(8-7-13-5-3-2-4-6-13)18(11-22-10-9-19)16(21)17-15(12)20/h2-6,19H,9-11H2,1H3,(H,17,20,21)

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Potential Energy
Epot(MMFF94)=7.86556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -2.96455  SlogP: 0.830308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122594  Sterimol/B1: 2.17526  Sterimol/B2: 3.42093  Sterimol/B3: 4.45539
  Sterimol/B4: 9.03498  Sterimol/L: 14.0332 
 
 Surface and Volume Properties
  Accessible surface: 542.929  Positive charged surface: 341.785  Negative charged surface: 201.144  Volume: 283.5
  Hydrophobic surface: 374.519  Hydrophilic surface: 168.41
 
 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.