PUBCHEM-ZINC05159744

MMsINC code: MMs03215526

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: OC(CC(=O)C)(C(O)=O)C
• InChI: InChI=1/C6H10O4/c1-4(7)3-6(2,10)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=31.4557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: 0.06832
• SlogP: -0.1989
• Reactive groups: 1

Topological Properties

• Globularity: 0.17135
• Sterimol/B1: 2.78015
• Sterimol/B2: 2.98634
• Sterimol/B3: 3.48936
• Sterimol/B4: 3.88347
• Sterimol/L: 10.4513

Surface and Volume Properties

• Accessible surface: 320.848
• Positive charged surface: 196.787
• Negative charged surface: 124.061
• Volume: 133.125
• Hydrophobic surface: 153.841
• Hydrophilic surface: 167.007

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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