NCID-ZINC05853933

MMsINC code: MMs02508378

• Type: Neutral
• Formula: C₂₆H₃₆O₉
• SMILES: O(C(=O)C)C1CC(O)C(C2C1(C1C3(CC(CC1OC(=O)C)C(=C)C3=O)C(OC(=O)C)C2O)C)(C)C
• InChI: InChI=1/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16-,17-,18+,19-,20+,21+,23-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=185.657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.565 g/mol
• logS: -2.89348
• SlogP: 1.7208
• Reactive groups: 1

Topological Properties

• Globularity: 0.26159
• Sterimol/B1: 2.63889
• Sterimol/B2: 3.63574
• Sterimol/B3: 5.61522
• Sterimol/B4: 9.62748
• Sterimol/L: 15.4798

Surface and Volume Properties

• Accessible surface: 667.34
• Positive charged surface: 412.912
• Negative charged surface: 254.428
• Volume: 452.375
• Hydrophobic surface: 447.847
• Hydrophilic surface: 219.493

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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