PUBCHEM-ZINC05411882

MMsINC code: MMs03260600

• Type: Neutral
• Formula: C₁₇H₂₆O₉
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC\C(=C\C1C(C)(C)C1C(OC)=O)\C
• InChI: InChI=1/C17H26O9/c1-7(5-8-9(15(23)24-4)17(8,2)3)6-25-16-12(20)10(18)11(19)13(26-16)14(21)22/h5,8-13,16,18-20H,6H2,1-4H3,(H,21,22)/b7-5-/t8-,9-,10+,11+,12-,13+,16+/m1/s1

Potential Energy
Epot(MMFF94)=107.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.386 g/mol
• logS: -1.11856
• SlogP: -0.7133
• Reactive groups: 0

Topological Properties

• Globularity: 0.109521
• Sterimol/B1: 2.23178
• Sterimol/B2: 4.82589
• Sterimol/B3: 6.0515
• Sterimol/B4: 6.26552
• Sterimol/L: 14.4096

Surface and Volume Properties

• Accessible surface: 617.254
• Positive charged surface: 429.473
• Negative charged surface: 187.781
• Volume: 339.875
• Hydrophobic surface: 363.336
• Hydrophilic surface: 253.918

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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