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PUBCHEM-ZINC05850348

 MMsINC code: MMs03416384
Type: Neutral
Formula: C10H14N2O4
SMILES:   O=C1NC(=O)N(C2=C1CCC2)COCCO
InChI:   InChI=1/C10H14N2O4/c13-4-5-16-6-12-8-3-1-2-7(8)9(14)11-10(12)15/h13H,1-6H2,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=6.56874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -0.3755  SlogP: -0.0574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198236  Sterimol/B1: 2.43678  Sterimol/B2: 3.46265  Sterimol/B3: 3.95528
  Sterimol/B4: 6.79081  Sterimol/L: 11.4248 
 
 Surface and Volume Properties
  Accessible surface: 418.865  Positive charged surface: 299.417  Negative charged surface: 119.448  Volume: 202.625
  Hydrophobic surface: 232.195  Hydrophilic surface: 186.67
 
 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.