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PUBCHEM-ZINC06523379

 MMsINC code: MMs03781504
Type: Neutral
Formula: C10H14N2O4
SMILES:   O=C1NC(=O)N(C=C1C)COCC(CO)=C
InChI:   InChI=1/C10H14N2O4/c1-7(4-13)5-16-6-12-3-8(2)9(14)11-10(12)15/h3,13H,1,4-6H2,2H3,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=-4.02897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -0.47543  SlogP: -0.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12662  Sterimol/B1: 2.21838  Sterimol/B2: 3.66496  Sterimol/B3: 3.70697
  Sterimol/B4: 6.62861  Sterimol/L: 12.8027 
 
 Surface and Volume Properties
  Accessible surface: 444.34  Positive charged surface: 297.421  Negative charged surface: 146.919  Volume: 209.125
  Hydrophobic surface: 215.721  Hydrophilic surface: 228.619
 
 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.