NCID-ZINC01681465

MMsINC code: MMs02315377

• Type: Ionized
• Formula: C₆H₁₀NO₄-
• SMILES: O=C([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)/p-1

Potential Energy
Epot(MMFF94)=20.5861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.149 g/mol
• logS: -1.34565
• SlogP: -0.4282
• Reactive groups: 1

Topological Properties

• Globularity: 0.335242
• Sterimol/B1: 2.40585
• Sterimol/B2: 2.41922
• Sterimol/B3: 4.32268
• Sterimol/B4: 4.9089
• Sterimol/L: 9.81517

Surface and Volume Properties

• Accessible surface: 330.487
• Positive charged surface: 158.659
• Negative charged surface: 171.828
• Volume: 143.5
• Hydrophobic surface: 135.423
• Hydrophilic surface: 195.064

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