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PUBCHEM-ZINC05513738

 MMsINC code: MMs03293529
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(CC(O)=O)CN(N=O)CCCC
InChI:   InChI=1/C8H16N2O4/c1-2-3-4-10(9-14)6-7(11)5-8(12)13/h7,11H,2-6H2,1H3,(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=23.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.51025  SlogP: 0.6055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742259  Sterimol/B1: 2.52989  Sterimol/B2: 2.6383  Sterimol/B3: 3.61323
  Sterimol/B4: 5.73228  Sterimol/L: 14.1651 
 
 Surface and Volume Properties
  Accessible surface: 426.093  Positive charged surface: 276.987  Negative charged surface: 149.106  Volume: 194.125
  Hydrophobic surface: 275.586  Hydrophilic surface: 150.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03293530
PUBCHEM-ZINC05513738