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PUBCHEM-ZINC05411557

 MMsINC code: MMs03260516
Type: Neutral
Formula: C5H8N2O4
SMILES:   O1NC(=O)C(N)C1CC(O)=O
InChI:   InChI=1/C5H8N2O4/c6-4-2(1-3(8)9)11-7-5(4)10/h2,4H,1,6H2,(H,7,10)(H,8,9)/t2-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=31.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.129 g/mol  logS: 0.26437  SlogP: -1.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987456  Sterimol/B1: 2.51859  Sterimol/B2: 2.97641  Sterimol/B3: 3.08319
  Sterimol/B4: 4.22274  Sterimol/L: 11.0016 
 
 Surface and Volume Properties
  Accessible surface: 317.07  Positive charged surface: 197.558  Negative charged surface: 119.512  Volume: 128.125
  Hydrophobic surface: 67.1306  Hydrophilic surface: 249.9394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03260517
PUBCHEM-ZINC05411557