NCID-ZINC05955787

MMsINC code: MMs02513216

• Type: Neutral
• Formula: C₂₄H₃₀O₉
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)C(O)(C(OC(=O)C)C)C)C=C(C1C2C(=C)C(OC(=O)C)C1)C
• InChI: InChI=1/C24H30O9/c1-10-8-18(32-23(28)24(7,29)13(4)30-14(5)25)20-12(3)22(27)33-21(20)19-11(2)17(9-16(10)19)31-15(6)26/h8,13,16-21,29H,2-3,9H2,1,4-7H3/t13-,16+,17-,18+,19+,20+,21-,24+/m0/s1

Potential Energy
Epot(MMFF94)=136.066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.495 g/mol
• logS: -3.45541
• SlogP: 1.7825
• Reactive groups: 0

Topological Properties

• Globularity: 0.26872
• Sterimol/B1: 2.16838
• Sterimol/B2: 5.39671
• Sterimol/B3: 7.49869
• Sterimol/B4: 8.15368
• Sterimol/L: 14.1883

Surface and Volume Properties

• Accessible surface: 685.73
• Positive charged surface: 423.989
• Negative charged surface: 261.741
• Volume: 423
• Hydrophobic surface: 462.815
• Hydrophilic surface: 222.915

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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