NCID-ZINC05640498

MMsINC code: MMs02481779

• Type: Neutral
• Formula: C₂₆H₃₆O₁₁
• SMILES: O1C2\C=C(/CC\C=C(/C(OC)=O)\C(OC(=O)C(C(O)C)C)C(OC(=O)C(O)(C(O)C)C)C2C(=C)C1=O)\C
• InChI: InChI=1/C26H36O11/c1-12-9-8-10-17(24(31)34-7)20(36-22(29)13(2)15(4)27)21(37-25(32)26(6,33)16(5)28)19-14(3)23(30)35-18(19)11-12/h10-11,13,15-16,18-21,27-28,33H,3,8-9H2,1-2,4-7H3/b12-11+,17-10+/t13-,15+,16+,18-,19+,20+,21-,26+/m0/s1

Potential Energy
Epot(MMFF94)=210.308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.563 g/mol
• logS: -3.98327
• SlogP: 0.896
• Reactive groups: 0

Topological Properties

• Globularity: 0.247205
• Sterimol/B1: 2.09989
• Sterimol/B2: 6.14328
• Sterimol/B3: 7.67874
• Sterimol/B4: 8.0618
• Sterimol/L: 13.9889

Surface and Volume Properties

• Accessible surface: 696.876
• Positive charged surface: 449.028
• Negative charged surface: 247.848
• Volume: 476
• Hydrophobic surface: 404.876
• Hydrophilic surface: 292

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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