ALFAAESAR-ZINC00404375

MMsINC code: MMs00021035

• Type: Ionized
• Formula: C₆H₁₁O₂-
• SMILES: O=C([O-])C(CC)(C)C
• InChI: InChI=1/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=20.4454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.152 g/mol
• logS: -0.97472
• SlogP: 0.1725
• Reactive groups: 0

Topological Properties

• Globularity: 0.496182
• Sterimol/B1: 3.13814
• Sterimol/B2: 3.61968
• Sterimol/B3: 3.63737
• Sterimol/B4: 4.22676
• Sterimol/L: 9.14319

Surface and Volume Properties

• Accessible surface: 291.448
• Positive charged surface: 180.484
• Negative charged surface: 110.964
• Volume: 124.25
• Hydrophobic surface: 168.666
• Hydrophilic surface: 122.782

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