PUBCHEM-ZINC04102194

MMsINC code: MMs03091683

• Type: Neutral
• Formula: C₂₆H₄₄O₉
• SMILES: O1C(CC2COC(C\C(=C/C(OCCCCCCCCC(O)=O)=O)\C)C(O)C2O)C1C(C(O)C)C
• InChI: InChI=1/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=93.7267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.629 g/mol
• logS: -3.72977
• SlogP: 2.5925
• Reactive groups: 1

Topological Properties

• Globularity: 0.0270265
• Sterimol/B1: 2.88746
• Sterimol/B2: 4.63688
• Sterimol/B3: 4.73376
• Sterimol/B4: 10.9325
• Sterimol/L: 24.6714

Surface and Volume Properties

• Accessible surface: 908.386
• Positive charged surface: 675.681
• Negative charged surface: 232.705
• Volume: 497.25
• Hydrophobic surface: 602.674
• Hydrophilic surface: 305.712

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0