ALFAAESAR-ZINC00404375

MMsINC code: MMs00021034

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

Potential Energy
Epot(MMFF94)=14.7139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.16 g/mol
• logS: -0.71427
• SlogP: 1.5072
• Reactive groups: 0

Topological Properties

• Globularity: 0.392953
• Sterimol/B1: 3.29862
• Sterimol/B2: 3.48418
• Sterimol/B3: 3.62398
• Sterimol/B4: 3.62433
• Sterimol/L: 9.38696

Surface and Volume Properties

• Accessible surface: 294.117
• Positive charged surface: 193.342
• Negative charged surface: 100.775
• Volume: 123.375
• Hydrophobic surface: 155.572
• Hydrophilic surface: 138.545

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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