PUBCHEM-ZINC05131914

MMsINC code: MMs03206837

• Type: Neutral
• Formula: C₈H₁₀O₁₀
• SMILES: O(C(C(O)C(O)=O)C(O)=O)C(CC(O)=O)C(O)=O
• InChI: InChI=1/C8H10O10/c9-3(10)1-2(6(12)13)18-5(8(16)17)4(11)7(14)15/h2,4-5,11H,1H2,(H,9,10)(H,12,13)(H,14,15)(H,16,17)/t2-,4+,5-/m1/s1

Potential Energy
Epot(MMFF94)=39.4398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.158 g/mol
• logS: 0.60408
• SlogP: -2.1704
• Reactive groups: 0

Topological Properties

• Globularity: 0.237413
• Sterimol/B1: 3.28454
• Sterimol/B2: 3.85931
• Sterimol/B3: 4.14594
• Sterimol/B4: 5.43868
• Sterimol/L: 11.0225

Surface and Volume Properties

• Accessible surface: 418.452
• Positive charged surface: 254.454
• Negative charged surface: 163.997
• Volume: 196.625
• Hydrophobic surface: 70.945
• Hydrophilic surface: 347.507

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1