PUBCHEM-ZINC02036657

MMsINC code: MMs02861385

• Type: Ionized
• Formula: C₆H₁₂NO₃-
• SMILES: O=C([O-])C(NO)C(C)(C)C
• InChI: InChI=1/C6H13NO3/c1-6(2,3)4(7-10)5(8)9/h4,7,10H,1-3H3,(H,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=44.7228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.166 g/mol
• logS: -0.2741
• SlogP: -0.8702
• Reactive groups: 0

Topological Properties

• Globularity: 0.489128
• Sterimol/B1: 2.04835
• Sterimol/B2: 3.06694
• Sterimol/B3: 4.65421
• Sterimol/B4: 4.80065
• Sterimol/L: 8.35225

Surface and Volume Properties

• Accessible surface: 306.701
• Positive charged surface: 171.374
• Negative charged surface: 135.326
• Volume: 141.75
• Hydrophobic surface: 135.575
• Hydrophilic surface: 171.126

Pharmacophoric Properties

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