PUBCHEM-ZINC02019248

MMsINC code: MMs02854908

• Type: Ionized
• Formula: C₆H₁₁O₂-
• SMILES: O=C([O-])C(C(C)C)C
• InChI: InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=13.4722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.152 g/mol
• logS: -1.28817
• SlogP: 0.0284
• Reactive groups: 0

Topological Properties

• Globularity: 0.235884
• Sterimol/B1: 2.34226
• Sterimol/B2: 2.8811
• Sterimol/B3: 3.18222
• Sterimol/B4: 5.17955
• Sterimol/L: 8.22609

Surface and Volume Properties

• Accessible surface: 294.88
• Positive charged surface: 176.297
• Negative charged surface: 118.582
• Volume: 125.625
• Hydrophobic surface: 166.433
• Hydrophilic surface: 128.447

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