NCID-ZINC05853927

MMsINC code: MMs02508376

• Type: Neutral
• Formula: C₂₆H₃₄O₉
• SMILES: O(C(=O)C)C1CC(O)C(C2C1(C1C3(CC(CC1OC(=O)C)C(=C)C3=O)C(OC(=O)C)C2=O)C)(C)C
• InChI: InChI=1/C26H34O9/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/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=153.688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.549 g/mol
• logS: -3.10752
• SlogP: 1.929
• Reactive groups: 1

Topological Properties

• Globularity: 0.334779
• Sterimol/B1: 2.67382
• Sterimol/B2: 6.4983
• Sterimol/B3: 6.54123
• Sterimol/B4: 6.67524
• Sterimol/L: 14.0075

Surface and Volume Properties

• Accessible surface: 655.318
• Positive charged surface: 398.906
• Negative charged surface: 256.411
• Volume: 447.125
• Hydrophobic surface: 453.311
• Hydrophilic surface: 202.007

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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