NCID-ZINC01681465

MMsINC code: MMs02315376

• Type: Neutral
• Formula: C₆H₁₁NO₄
• SMILES: OC(=O)CCC([N+](=O)[O-])(C)C
• InChI: InChI=1/C6H11NO4/c1-6(2,7(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)

Potential Energy
Epot(MMFF94)=24.2956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.157 g/mol
• logS: -1.0852
• SlogP: 0.9065
• Reactive groups: 1

Topological Properties

• Globularity: 0.258816
• Sterimol/B1: 2.26536
• Sterimol/B2: 2.3756
• Sterimol/B3: 4.16667
• Sterimol/B4: 4.87363
• Sterimol/L: 10.3425

Surface and Volume Properties

• Accessible surface: 332.817
• Positive charged surface: 173.583
• Negative charged surface: 159.234
• Volume: 141.75
• Hydrophobic surface: 130.554
• Hydrophilic surface: 202.263

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