NCID-ZINC01747147

MMsINC code: MMs02361081

• Type: Neutral
• Formula: C₆H₁₀O₃
• SMILES: OC(=O)C(=O)C(C)(C)C
• InChI: InChI=1/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)

Potential Energy
Epot(MMFF94)=33.6146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.143 g/mol
• logS: -0.5304
• SlogP: 0.6862
• Reactive groups: 0

Topological Properties

• Globularity: 0.344958
• Sterimol/B1: 2.75719
• Sterimol/B2: 3.62398
• Sterimol/B3: 3.62433
• Sterimol/B4: 4.03402
• Sterimol/L: 9.47566

Surface and Volume Properties

• Accessible surface: 301.131
• Positive charged surface: 180.744
• Negative charged surface: 120.387
• Volume: 126.5
• Hydrophobic surface: 128.139
• Hydrophilic surface: 172.992

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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