MDPI-ZINC04268215

MMsINC code: MMs02186436

• Type: Neutral
• Formula: C₂₆H₃₄O₉
• SMILES: O1CC2(C3C(C4C5(C(=O)C(C(CC4OC(=O)C)C5OC(=O)C)=C)C(OC(=O)C)C3)(CCC2)C1O)C
• InChI: InChI=1/C26H34O9/c1-12-16-9-17(33-13(2)27)20-25-8-6-7-24(5,11-32-23(25)31)18(25)10-19(34-14(3)28)26(20,21(12)30)22(16)35-15(4)29/h16-20,22-23,31H,1,6-11H2,2-5H3/t16-,17-,18+,19+,20-,22+,23+,24-,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=138.689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.549 g/mol
• logS: -3.3308
• SlogP: 2.088
• Reactive groups: 1

Topological Properties

• Globularity: 0.357531
• Sterimol/B1: 2.38456
• Sterimol/B2: 3.17268
• Sterimol/B3: 6.42852
• Sterimol/B4: 12.1627
• Sterimol/L: 13.1359

Surface and Volume Properties

• Accessible surface: 672.939
• Positive charged surface: 429.219
• Negative charged surface: 243.72
• Volume: 444.625
• Hydrophobic surface: 479.856
• Hydrophilic surface: 193.083

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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