PUBCHEM-ZINC02045060

MMsINC code: MMs02864540

• Type: Ionized
• Formula: C₇H₁₂NO₄-
• SMILES: O=C([O-])C(CC([N+](=O)[O-])(C)C)C
• InChI: InChI=1/C7H13NO4/c1-5(6(9)10)4-7(2,3)8(11)12/h5H,4H2,1-3H3,(H,9,10)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=26.1976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.176 g/mol
• logS: -1.54742
• SlogP: -0.1822
• Reactive groups: 1

Topological Properties

• Globularity: 0.316013
• Sterimol/B1: 3.08613
• Sterimol/B2: 3.65394
• Sterimol/B3: 3.71991
• Sterimol/B4: 4.60874
• Sterimol/L: 9.43022

Surface and Volume Properties

• Accessible surface: 348.151
• Positive charged surface: 170.427
• Negative charged surface: 177.724
• Volume: 156.875
• Hydrophobic surface: 162.221
• Hydrophilic surface: 185.93

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1