NCID-ZINC01571179

MMsINC code: MMs02231363

• Type: Ionized
• Formula: C₈H₁₅O₂-
• SMILES: O=C([O-])C(C(C)(C)C)CC
• InChI: InChI=1/C8H16O2/c1-5-6(7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/p-1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=24.9504 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.206 g/mol
• logS: -2.31861
• SlogP: 0.8086
• Reactive groups: 0

Topological Properties

• Globularity: 0.318725
• Sterimol/B1: 3.02314
• Sterimol/B2: 3.48974
• Sterimol/B3: 3.69805
• Sterimol/B4: 4.72416
• Sterimol/L: 9.66926

Surface and Volume Properties

• Accessible surface: 335.157
• Positive charged surface: 211.062
• Negative charged surface: 124.096
• Volume: 158.75
• Hydrophobic surface: 206.701
• Hydrophilic surface: 128.456

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