PUBCHEM-ZINC04102194

MMsINC code: MMs03091684

• Type: Ionized
• Formula: C₂₆H₄₃O₉-
• 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)/p-1/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=62.7776 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.621 g/mol
• logS: -3.99022
• SlogP: 1.2578
• Reactive groups: 1

Topological Properties

• Globularity: 0.0287052
• Sterimol/B1: 3.28134
• Sterimol/B2: 4.53921
• Sterimol/B3: 4.7013
• Sterimol/B4: 11.5991
• Sterimol/L: 23.775

Surface and Volume Properties

• Accessible surface: 912.553
• Positive charged surface: 657.392
• Negative charged surface: 255.161
• Volume: 497
• Hydrophobic surface: 623.928
• Hydrophilic surface: 288.625

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 2
• 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: 0