NCID-ZINC05663649

MMsINC code: MMs02484479

• Type: Neutral
• Formula: C₂₀H₂₄O₈
• SMILES: O1CC23C4C5(C)C(O)(CC2OC(=O)C=C3C(C)C(O)C14O)C(=CC(=O)C5O)C
• InChI: InChI=1/C20H24O8/c1-8-4-11(21)15(24)17(3)16-18-7-27-20(16,26)14(23)9(2)10(18)5-13(22)28-12(18)6-19(8,17)25/h4-5,9,12,14-16,23-26H,6-7H2,1-3H3/t9-,12+,14+,15+,16+,17-,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=187.397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.404 g/mol
• logS: -1.77181
• SlogP: -0.7988
• Reactive groups: 1

Topological Properties

• Globularity: 0.38533
• Sterimol/B1: 2.85343
• Sterimol/B2: 4.73575
• Sterimol/B3: 6.23771
• Sterimol/B4: 6.3461
• Sterimol/L: 11.8425

Surface and Volume Properties

• Accessible surface: 512.683
• Positive charged surface: 304.153
• Negative charged surface: 208.529
• Volume: 334.375
• Hydrophobic surface: 254.808
• Hydrophilic surface: 257.875

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1