PUBCHEM-ZINC06761250

MMsINC code: MMs03854557

• Type: Neutral
• Formula: C₁₆H₂₂O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C(O)=O)C(CC=O)C1C=C
• InChI: InChI=1/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8-,10-,11+,12+,13+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=107.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.342 g/mol
• logS: 0.33923
• SlogP: -1.8649
• Reactive groups: 1

Topological Properties

• Globularity: 0.151761
• Sterimol/B1: 2.11608
• Sterimol/B2: 2.43648
• Sterimol/B3: 5.83253
• Sterimol/B4: 7.48053
• Sterimol/L: 14.2765

Surface and Volume Properties

• Accessible surface: 584.179
• Positive charged surface: 395.552
• Negative charged surface: 188.626
• Volume: 318.375
• Hydrophobic surface: 263.944
• Hydrophilic surface: 320.235

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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