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PUBCHEM-ZINC05113245

 MMsINC code: MMs03201590
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(=O)CCCN(N=O)CCCCO
InChI:   InChI=1/C8H16N2O4/c11-7-2-1-5-10(9-14)6-3-4-8(12)13/h11H,1-7H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=12.9436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.07136  SlogP: 0.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656413  Sterimol/B1: 2.80238  Sterimol/B2: 3.33781  Sterimol/B3: 3.6243
  Sterimol/B4: 4.59029  Sterimol/L: 15.2067 
 
 Surface and Volume Properties
  Accessible surface: 442.766  Positive charged surface: 297.282  Negative charged surface: 145.484  Volume: 194.5
  Hydrophobic surface: 288.832  Hydrophilic surface: 153.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03201591
PUBCHEM-ZINC05113245