PUBCHEM-ZINC03607853

MMsINC code: MMs03020713

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])C1CC(C1)(C)C
• InChI: InChI=1/C7H12O2/c1-7(2)3-5(4-7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=18.3887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.163 g/mol
• logS: -1.70135
• SlogP: 0.1725
• Reactive groups: 0

Topological Properties

• Globularity: 0.315177
• Sterimol/B1: 2.38113
• Sterimol/B2: 3.42862
• Sterimol/B3: 3.4288
• Sterimol/B4: 4.93063
• Sterimol/L: 8.87372

Surface and Volume Properties

• Accessible surface: 311.97
• Positive charged surface: 119.504
• Negative charged surface: 105.287
• Volume: 133.375
• Hydrophobic surface: 189.884
• Hydrophilic surface: 122.086

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