NCID-ZINC04962103

MMsINC code: MMs02418764

• Type: Neutral
• Formula: C₂₄H₃₄O₁₆
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1C(OC(=O)C)C(OC(=O)C)C(OC1C)O
• InChI: InChI=1/C24H34O16/c1-9-17(19(35-12(4)27)21(23(31)33-9)37-14(6)29)40-24-22(38-15(7)30)20(36-13(5)28)18(34-11(3)26)16(39-24)8-32-10(2)25/h9,16-24,31H,8H2,1-7H3/t9-,16-,17+,18+,19-,20+,21-,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=117.537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.52 g/mol
• logS: -2.69545
• SlogP: -0.9448
• Reactive groups: 0

Topological Properties

• Globularity: 0.23583
• Sterimol/B1: 2.7545
• Sterimol/B2: 7.20848
• Sterimol/B3: 7.3645
• Sterimol/B4: 7.61689
• Sterimol/L: 16.2496

Surface and Volume Properties

• Accessible surface: 860.316
• Positive charged surface: 532.005
• Negative charged surface: 328.31
• Volume: 497.375
• Hydrophobic surface: 612.434
• Hydrophilic surface: 247.882

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0