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PUBCHEM-ZINC05513718

 MMsINC code: MMs03293523
Type: Ionized
Formula: C8H15N2O4-
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)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=3.93873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.218 g/mol  logS: -0.7707  SlogP: -0.7292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108585  Sterimol/B1: 2.54151  Sterimol/B2: 2.80867  Sterimol/B3: 3.39773
  Sterimol/B4: 6.52141  Sterimol/L: 13.1516 
 
 Surface and Volume Properties
  Accessible surface: 411.685  Positive charged surface: 244.312  Negative charged surface: 167.373  Volume: 187.875
  Hydrophobic surface: 278.408  Hydrophilic surface: 133.277
 
 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:


MMs03293522
PUBCHEM-ZINC05513718