NCID-ZINC01688221

MMsINC code: MMs02320819

• Type: Ionized
• Formula: C₇H₁₀NO₂-
• SMILES: O=C([O-])C(CCC#N)(C)C
• InChI: InChI=1/C7H11NO2/c1-7(2,6(9)10)4-3-5-8/h3-4H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=21.411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.162 g/mol
• logS: -0.59335
• SlogP: 0.066284
• Reactive groups: 0

Topological Properties

• Globularity: 0.340985
• Sterimol/B1: 2.40364
• Sterimol/B2: 2.41002
• Sterimol/B3: 4.88998
• Sterimol/B4: 5.01958
• Sterimol/L: 10.9497

Surface and Volume Properties

• Accessible surface: 324.833
• Positive charged surface: 186.807
• Negative charged surface: 138.027
• Volume: 142.875
• Hydrophobic surface: 141.18
• Hydrophilic surface: 183.653

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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