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PUBCHEM-ZINC05833493

 MMsINC code: MMs03406746
Type: Neutral
Formula: C7H14N2O4
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)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=22.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.199 g/mol  logS: 0.00497  SlogP: 0.2154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864075  Sterimol/B1: 2.46567  Sterimol/B2: 2.82985  Sterimol/B3: 3.23293
  Sterimol/B4: 5.87027  Sterimol/L: 13.3131 
 
 Surface and Volume Properties
  Accessible surface: 393.623  Positive charged surface: 243.56  Negative charged surface: 150.063  Volume: 177
  Hydrophobic surface: 245.862  Hydrophilic surface: 147.761
 
 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


MMs03406747
PUBCHEM-ZINC05833493