NCID-ZINC05179254

MMsINC code: MMs02445663

• Type: Neutral
• Formula: C₂₆H₃₂O₁₁
• SMILES: O1CC23C4C1(C(OC)=O)C(O)C(O)C2C1(C(CC3OC(=O)C4OC(=O)C=C(C)C)C(C)C(=O)C(O)=C1)C
• InChI: InChI=1/C26H32O11/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/h6,8,11-12,14,17-21,27,30-31H,7,9H2,1-5H3/t11-,12-,14-,17+,18+,19-,20-,21+,24-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=237.946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.531 g/mol
• logS: -3.70213
• SlogP: 0.3729
• Reactive groups: 1

Topological Properties

• Globularity: 0.0894888
• Sterimol/B1: 2.28498
• Sterimol/B2: 2.85693
• Sterimol/B3: 4.82311
• Sterimol/B4: 7.97781
• Sterimol/L: 17.7777

Surface and Volume Properties

• Accessible surface: 687.87
• Positive charged surface: 468.92
• Negative charged surface: 218.95
• Volume: 450.25
• Hydrophobic surface: 425.992
• Hydrophilic surface: 261.878

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