PUBCHEM-ZINC06763958

MMsINC code: MMs03857501

• Type: Neutral
• Formula: C₂₀H₂₆O₈
• SMILES: O1CC23C4C5(C(CC2OC(=O)CC3(O)C1(C)C(O)C4O)C(=CC(=O)C5O)C)C
• InChI: InChI=1/C20H26O8/c1-8-4-10(21)15(24)17(2)9(8)5-11-19-7-27-18(3,16(25)13(23)14(17)19)20(19,26)6-12(22)28-11/h4,9,11,13-16,23-26H,5-7H2,1-3H3/t9-,11-,13+,14-,15-,16+,17+,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=198.239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.42 g/mol
• logS: -1.71566
• SlogP: -0.924
• Reactive groups: 1

Topological Properties

• Globularity: 0.274083
• Sterimol/B1: 2.49252
• Sterimol/B2: 4.07136
• Sterimol/B3: 5.67507
• Sterimol/B4: 6.82742
• Sterimol/L: 12.1679

Surface and Volume Properties

• Accessible surface: 521.278
• Positive charged surface: 346.347
• Negative charged surface: 174.931
• Volume: 339.25
• Hydrophobic surface: 272.39
• Hydrophilic surface: 248.888

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