NCID-ZINC05432347

MMsINC code: MMs02461333

• Type: Neutral
• Formula: C₂₆H₃₀O₁₅
• SMILES: O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1ccc2Oc3c(C(=O)c2c1O)c(O)cc(OC)c3
• InChI: InChI=1/C26H30O15/c1-8-17(28)21(32)23(34)25(38-8)37-7-14-19(30)22(33)24(35)26(41-14)40-12-4-3-11-16(18(12)29)20(31)15-10(27)5-9(36-2)6-13(15)39-11/h3-6,8,14,17,19,21-30,32-35H,7H2,1-2H3/t8-,14+,17+,19-,21-,22-,23-,24-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=236.674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.511 g/mol
• logS: -2.98253
• SlogP: -1.5264
• Reactive groups: 0

Topological Properties

• Globularity: 0.0456672
• Sterimol/B1: 2.26151
• Sterimol/B2: 4.28335
• Sterimol/B3: 4.96355
• Sterimol/B4: 10.6708
• Sterimol/L: 19.4413

Surface and Volume Properties

• Accessible surface: 826.381
• Positive charged surface: 606.387
• Negative charged surface: 219.993
• Volume: 483.875
• Hydrophobic surface: 443.476
• Hydrophilic surface: 382.905

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• 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: 3
• Oprea's lead like rule: 0