PUBCHEM-ZINC05997897

MMsINC code: MMs03481923

• Type: Neutral
• Formula: C₆H₁₀O₅
• SMILES: O(C(=O)CCC(O)=O)COC
• InChI: InChI=1/C6H10O5/c1-10-4-11-6(9)3-2-5(7)8/h2-4H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=-3.56539 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.141 g/mol
• logS: 0.39347
• SlogP: -0.0017
• Reactive groups: 1

Topological Properties

• Globularity: 0.0679087
• Sterimol/B1: 2.12471
• Sterimol/B2: 2.58335
• Sterimol/B3: 3.24639
• Sterimol/B4: 4.51824
• Sterimol/L: 12.7234

Surface and Volume Properties

• Accessible surface: 358.304
• Positive charged surface: 263.179
• Negative charged surface: 95.1257
• Volume: 143.875
• Hydrophobic surface: 195.369
• Hydrophilic surface: 162.935

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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