PUBCHEM-ZINC00403181

MMsINC code: MMs02676412

• Type: Neutral
• Formula: C₆H₁₂O₄
• SMILES: OC(=O)C(CC)(CO)CO
• InChI: InChI=1/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=12.6895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.158 g/mol
• logS: 0.34523
• SlogP: -0.548
• Reactive groups: 0

Topological Properties

• Globularity: 0.417051
• Sterimol/B1: 2.89978
• Sterimol/B2: 4.00577
• Sterimol/B3: 4.46833
• Sterimol/B4: 4.60203
• Sterimol/L: 9.39448

Surface and Volume Properties

• Accessible surface: 321.007
• Positive charged surface: 231.74
• Negative charged surface: 89.2666
• Volume: 137
• Hydrophobic surface: 135.629
• Hydrophilic surface: 185.378

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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