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PUBCHEM-ZINC05434513

 MMsINC code: MMs03268999
Type: Ionized
Formula: C8H15N2O4-
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)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=30.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.218 g/mol  logS: -0.70813  SlogP: -0.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21397  Sterimol/B1: 2.41099  Sterimol/B2: 2.4853  Sterimol/B3: 4.66714
  Sterimol/B4: 5.85915  Sterimol/L: 11.8872 
 
 Surface and Volume Properties
  Accessible surface: 388.219  Positive charged surface: 213.977  Negative charged surface: 174.242  Volume: 190.5
  Hydrophobic surface: 222.449  Hydrophilic surface: 165.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03268998
PUBCHEM-ZINC05434513