NCID-ZINC05663665

MMsINC code: MMs02484492

• Type: Neutral
• Formula: C₂₆H₃₀O₁₁
• SMILES: O1C2CC3(O)C(C4C(=O)C(OC(=O)C)C(C(=CC1=O)C24COC(=O)C)C)(C)C(OC(=O)C)C(=O)C=C3C
• InChI: InChI=1/C26H30O11/c1-11-7-17(30)23(36-15(5)29)24(6)22-20(32)21(35-14(4)28)12(2)16-8-19(31)37-18(9-26(11,24)33)25(16,22)10-34-13(3)27/h7-8,12,18,21-23,33H,9-10H2,1-6H3/t12-,18-,21+,22-,23-,24-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=184.355 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.515 g/mol
• logS: -3.29008
• SlogP: 0.7562
• Reactive groups: 1

Topological Properties

• Globularity: 0.308718
• Sterimol/B1: 2.15957
• Sterimol/B2: 3.59373
• Sterimol/B3: 6.16728
• Sterimol/B4: 10.8823
• Sterimol/L: 14.8768

Surface and Volume Properties

• Accessible surface: 642.306
• Positive charged surface: 358.25
• Negative charged surface: 284.056
• Volume: 446.875
• Hydrophobic surface: 411.778
• Hydrophilic surface: 230.528

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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