NCID-ZINC05641088

MMsINC code: MMs02482077

• Type: Neutral
• Formula: C₂₆H₃₄O₁₁
• SMILES: O1CC23C4C1(C(OC)=O)C(O)C(O)C2C1(C(CC3OC(=O)C4OC(=O)CC(C)C)C(C)C(=O)C(O)=C1)C
• InChI: InChI=1/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h8,10-12,14,17-21,27,30-31H,6-7,9H2,1-5H3/t11-,12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=201.827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.547 g/mol
• logS: -3.78467
• SlogP: 0.4528
• Reactive groups: 1

Topological Properties

• Globularity: 0.161511
• Sterimol/B1: 2.95148
• Sterimol/B2: 3.45578
• Sterimol/B3: 6.56068
• Sterimol/B4: 9.49328
• Sterimol/L: 16.2758

Surface and Volume Properties

• Accessible surface: 701.445
• Positive charged surface: 502.166
• Negative charged surface: 199.279
• Volume: 457.75
• Hydrophobic surface: 413.677
• Hydrophilic surface: 287.768

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 11

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0