NCID-ZINC04962096

MMsINC code: MMs02418757

• Type: Neutral
• Formula: C₂₆H₃₆O₁₇
• 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)OC(=O)C
• InChI: InChI=1/C26H36O17/c1-10-19(21(37-13(4)29)23(39-15(6)31)25(35-10)41-17(8)33)43-26-24(40-16(7)32)22(38-14(5)30)20(36-12(3)28)18(42-26)9-34-11(2)27/h10,18-26H,9H2,1-8H3/t10-,18-,19-,20+,21-,22+,23-,24+,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=112.395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 620.557 g/mol
• logS: -3.31352
• SlogP: -0.374
• Reactive groups: 0

Topological Properties

• Globularity: 0.248607
• Sterimol/B1: 2.41667
• Sterimol/B2: 2.57938
• Sterimol/B3: 7.91329
• Sterimol/B4: 11.091
• Sterimol/L: 17.2441

Surface and Volume Properties

• Accessible surface: 851.815
• Positive charged surface: 513.347
• Negative charged surface: 338.467
• Volume: 537
• Hydrophobic surface: 632.745
• Hydrophilic surface: 219.07

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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