PUBCHEM-ZINC04202820

MMsINC code: MMs03099088

• Type: Neutral
• Formula: C₆H₁₂O₅
• SMILES: O(CC(O)(C(O)=O)COC)C
• InChI: InChI=1/C6H12O5/c1-10-3-6(9,4-11-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=46.0101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.157 g/mol
• logS: 0.33088
• SlogP: -0.9051
• Reactive groups: 0

Topological Properties

• Globularity: 0.125168
• Sterimol/B1: 2.54862
• Sterimol/B2: 2.69225
• Sterimol/B3: 3.80352
• Sterimol/B4: 4.87914
• Sterimol/L: 11.9306

Surface and Volume Properties

• Accessible surface: 366.302
• Positive charged surface: 296.069
• Negative charged surface: 70.2328
• Volume: 149.25
• Hydrophobic surface: 234.238
• Hydrophilic surface: 132.064

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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