NCID-ZINC05352340

MMsINC code: MMs02454291

• Type: Neutral
• Formula: C₂₀H₂₄O₈
• SMILES: O1CC23C4C5(C(CC2OC(=O)C(O)C3C(=C)C(O)C14O)C(=CC(=O)C5O)C)C
• InChI: InChI=1/C20H24O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,9,11-15,17,22-24,26H,2,5-6H2,1,3H3/t9-,11-,12-,13+,14-,15-,17-,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=214.213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.404 g/mol
• logS: -1.82479
• SlogP: -0.9429
• Reactive groups: 1

Topological Properties

• Globularity: 0.209684
• Sterimol/B1: 3.67281
• Sterimol/B2: 3.85509
• Sterimol/B3: 4.37758
• Sterimol/B4: 6.54133
• Sterimol/L: 12.7031

Surface and Volume Properties

• Accessible surface: 512.103
• Positive charged surface: 318.545
• Negative charged surface: 193.558
• Volume: 337.25
• Hydrophobic surface: 239.821
• Hydrophilic surface: 272.282

Pharmacophoric Properties

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