PUBCHEM-ZINC02019249

MMsINC code: MMs02854910

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=13.4718 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: 2.69208
• Sterimol/B2: 2.83168
• Sterimol/B3: 3.23187
• Sterimol/B4: 4.82736
• Sterimol/L: 8.22511

Surface and Volume Properties

• Accessible surface: 293.941
• Positive charged surface: 176.224
• Negative charged surface: 117.717
• Volume: 125.625
• Hydrophobic surface: 165.948
• Hydrophilic surface: 127.993

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