PUBCHEM-ZINC01532800

MMsINC code: MMs02813726

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: OC(=O)C(=O)C(CO)(C)C
• InChI: InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)

Potential Energy
Epot(MMFF94)=34.1596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: -0.00065
• SlogP: -0.3414
• Reactive groups: 0

Topological Properties

• Globularity: 0.275209
• Sterimol/B1: 2.13309
• Sterimol/B2: 2.37465
• Sterimol/B3: 4.67845
• Sterimol/B4: 4.87458
• Sterimol/L: 10.3989

Surface and Volume Properties

• Accessible surface: 312.056
• Positive charged surface: 198.717
• Negative charged surface: 113.339
• Volume: 131
• Hydrophobic surface: 114.761
• Hydrophilic surface: 197.295

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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