NCID-ZINC02039899

MMsINC code: MMs02378992

• Type: Ionized
• Formula: C₇H₁₃O₂-
• SMILES: O=C([O-])CCC(C)(C)C
• InChI: InChI=1/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=17.0094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.179 g/mol
• logS: -2.11684
• SlogP: 0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.302939
• Sterimol/B1: 2.37032
• Sterimol/B2: 2.40246
• Sterimol/B3: 4.22908
• Sterimol/B4: 4.90212
• Sterimol/L: 10.2856

Surface and Volume Properties

• Accessible surface: 321.62
• Positive charged surface: 201.657
• Negative charged surface: 119.963
• Volume: 141.875
• Hydrophobic surface: 180.768
• Hydrophilic surface: 140.852

Pharmacophoric Properties

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