IBS-ZINC02149636

MMsINC code: MMs01795660

• Type: Neutral
• Formula: C₂₆H₄₀O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OCC1(C2CCC(=C)C(CCC3=CCOC3=O)C2(CCC1)C)C
• InChI: InChI=1/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19+,20-,21+,22-,24-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=141.438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.598 g/mol
• logS: -4.9539
• SlogP: 1.8452
• Reactive groups: 0

Topological Properties

• Globularity: 0.119149
• Sterimol/B1: 2.16571
• Sterimol/B2: 4.78892
• Sterimol/B3: 5.13874
• Sterimol/B4: 10.016
• Sterimol/L: 16.5506

Surface and Volume Properties

• Accessible surface: 753.862
• Positive charged surface: 535.248
• Negative charged surface: 218.614
• Volume: 459.625
• Hydrophobic surface: 427.755
• Hydrophilic surface: 326.107

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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