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PUBCHEM-ZINC05833493

 MMsINC code: MMs03406747
Type: Ionized
Formula: C7H13N2O4-
SMILES:   OC(CC(=O)[O-])CN(N=O)CCC
InChI:   InChI=1/C7H14N2O4/c1-2-3-9(8-13)5-6(10)4-7(11)12/h6,10H,2-5H2,1H3,(H,11,12)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=2.86314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.191 g/mol  logS: -0.25548  SlogP: -1.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784677  Sterimol/B1: 2.82801  Sterimol/B2: 3.10106  Sterimol/B3: 3.22688
  Sterimol/B4: 5.7212  Sterimol/L: 13.2785 
 
 Surface and Volume Properties
  Accessible surface: 385.4  Positive charged surface: 222.959  Negative charged surface: 162.441  Volume: 171.875
  Hydrophobic surface: 252.204  Hydrophilic surface: 133.196
 
 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:


MMs03406746
PUBCHEM-ZINC05833493