PUBCHEM-ZINC00689811

MMsINC code: MMs02728181

• Type: Neutral
• Formula: C₂₆H₃₈O₉
• SMILES: O1C2(C)C(O)(C3(C(C(OC(=O)C)C2OC(=O)C)C(CCC3OC(=O)C)(C)C)C)C(=O)CC1(C=C)C
• InChI: InChI=1/C26H38O9/c1-10-23(7)13-17(30)26(31)24(8)18(32-14(2)27)11-12-22(5,6)20(24)19(33-15(3)28)21(34-16(4)29)25(26,9)35-23/h10,18-21,31H,1,11-13H2,2-9H3/t18-,19-,20-,21-,23-,24+,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=214.288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.581 g/mol
• logS: -4.57785
• SlogP: 2.6615
• Reactive groups: 0

Topological Properties

• Globularity: 0.4601
• Sterimol/B1: 2.20171
• Sterimol/B2: 2.5436
• Sterimol/B3: 7.9876
• Sterimol/B4: 9.73456
• Sterimol/L: 12.0444

Surface and Volume Properties

• Accessible surface: 655.545
• Positive charged surface: 415.662
• Negative charged surface: 239.883
• Volume: 459.25
• Hydrophobic surface: 488.999
• Hydrophilic surface: 166.546

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0