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PUBCHEM-ZINC05434514

 MMsINC code: MMs03269000
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(CC(O)=O)CN(N=O)C(C)(C)C
InChI:   InChI=1/C8H16N2O4/c1-8(2,3)10(9-14)5-6(11)4-7(12)13/h6,11H,4-5H2,1-3H3,(H,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=42.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.44768  SlogP: 0.6039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171763  Sterimol/B1: 2.04566  Sterimol/B2: 2.9386  Sterimol/B3: 4.62891
  Sterimol/B4: 5.48347  Sterimol/L: 12.1612 
 
 Surface and Volume Properties
  Accessible surface: 397.075  Positive charged surface: 239.04  Negative charged surface: 158.035  Volume: 189.875
  Hydrophobic surface: 220.616  Hydrophilic surface: 176.459
 
 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


MMs03269001
PUBCHEM-ZINC05434514