NCID-ZINC01587708

MMsINC code: MMs02243429

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

Potential Energy
Epot(MMFF94)=24.2061 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: 0.294813
• Sterimol/B1: 2.52167
• Sterimol/B2: 3.36268
• Sterimol/B3: 3.71808
• Sterimol/B4: 4.7718
• Sterimol/L: 9.8035

Surface and Volume Properties

• Accessible surface: 340.015
• Positive charged surface: 212.525
• Negative charged surface: 127.49
• Volume: 160
• Hydrophobic surface: 206.569
• Hydrophilic surface: 133.446

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