PUBCHEM-ZINC05821171

MMsINC code: MMs03400202

• Type: Ionized
• Formula: C₈H₁₅N₂O₄-
• SMILES: O=C([O-])CCCN([N+](=O)[O-])CCCC
• InChI: InChI=1/C8H16N2O4/c1-2-3-6-9(10(13)14)7-4-5-8(11)12/h2-7H2,1H3,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=-0.121086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 203.218 g/mol
• logS: -1.5083
• SlogP: -0.1897
• Reactive groups: 1

Topological Properties

• Globularity: 0.0784297
• Sterimol/B1: 2.73696
• Sterimol/B2: 3.03923
• Sterimol/B3: 3.6472
• Sterimol/B4: 5.51322
• Sterimol/L: 14.1773

Surface and Volume Properties

• Accessible surface: 427.261
• Positive charged surface: 250.045
• Negative charged surface: 177.216
• Volume: 190.75
• Hydrophobic surface: 234.405
• Hydrophilic surface: 192.856

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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