PUBCHEM-ZINC02545361

MMsINC code: MMs02898591

• Type: Neutral
• Formula: C₆H₁₁NO₄
• SMILES: OC(=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)

Potential Energy
Epot(MMFF94)=2.54609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.157 g/mol
• logS: -0.83432
• SlogP: 0.9081
• Reactive groups: 1

Topological Properties

• Globularity: 0.0500728
• Sterimol/B1: 2.23284
• Sterimol/B2: 2.44275
• Sterimol/B3: 2.60171
• Sterimol/B4: 3.76789
• Sterimol/L: 13.4524

Surface and Volume Properties

• Accessible surface: 354.689
• Positive charged surface: 207.075
• Negative charged surface: 147.614
• Volume: 145.125
• Hydrophobic surface: 170.569
• Hydrophilic surface: 184.12

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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