PUBCHEM-ZINC05411890

MMsINC code: MMs03260606

• Type: Neutral
• Formula: C₁₆H₂₂O₁₀
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC(=O)C1C(C)(C)C1\C=C(\C(O)=O)/C
• InChI: InChI=1/C16H22O10/c1-5(12(20)21)4-6-7(16(6,2)3)14(24)26-15-10(19)8(17)9(18)11(25-15)13(22)23/h4,6-11,15,17-19H,1-3H3,(H,20,21)(H,22,23)/b5-4-/t6-,7+,8+,9+,10-,11+,15-/m1/s1

Potential Energy
Epot(MMFF94)=101.584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.342 g/mol
• logS: -0.97176
• SlogP: -1.2751
• Reactive groups: 0

Topological Properties

• Globularity: 0.116352
• Sterimol/B1: 3.2024
• Sterimol/B2: 4.68988
• Sterimol/B3: 4.94324
• Sterimol/B4: 5.23826
• Sterimol/L: 14.9213

Surface and Volume Properties

• Accessible surface: 592.82
• Positive charged surface: 385.327
• Negative charged surface: 207.493
• Volume: 319.625
• Hydrophobic surface: 288.139
• Hydrophilic surface: 304.681

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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