PUBCHEM-ZINC02545361

MMsINC code: MMs02898592

• Type: Ionized
• Formula: C₆H₁₀NO₄-
• SMILES: O=C([O-])CCCCC[N+](=O)[O-]
• InChI: InChI=1/C6H11NO4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=4.1996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.149 g/mol
• logS: -1.09477
• SlogP: -0.4266
• Reactive groups: 1

Topological Properties

• Globularity: 0.0683538
• Sterimol/B1: 2.18249
• Sterimol/B2: 2.91103
• Sterimol/B3: 2.91158
• Sterimol/B4: 3.91323
• Sterimol/L: 12.6955

Surface and Volume Properties

• Accessible surface: 353.493
• Positive charged surface: 186.263
• Negative charged surface: 167.23
• Volume: 141.375
• Hydrophobic surface: 168.656
• Hydrophilic surface: 184.837

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