NCID-ZINC01599493

MMsINC code: MMs02252768

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: O(C(C(O)=O)(C)C)C(=O)C
• InChI: InChI=1/C6H10O4/c1-4(7)10-6(2,3)5(8)9/h1-3H3,(H,8,9)

Potential Energy
Epot(MMFF94)=26.9372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: -0.65633
• SlogP: 0.4127
• Reactive groups: 0

Topological Properties

• Globularity: 0.228333
• Sterimol/B1: 3.46898
• Sterimol/B2: 3.59815
• Sterimol/B3: 3.62328
• Sterimol/B4: 3.6253
• Sterimol/L: 10.2895

Surface and Volume Properties

• Accessible surface: 326.662
• Positive charged surface: 199.442
• Negative charged surface: 127.219
• Volume: 134.375
• Hydrophobic surface: 175.656
• Hydrophilic surface: 151.006

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