NCID-ZINC04429641

MMsINC code: MMs02387605

• Type: Neutral
• Formula: C₃₅H₃₆O₁₄
• SMILES: O1C2C(OC(OC2)c2ccc(OC)cc2)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(OC2)=O
• InChI: InChI=1/C35H36O14/c1-40-17-6-4-15(5-7-17)34-44-13-25-32(49-34)29(37)30(38)35(47-25)48-31-19-11-22-21(45-14-46-22)10-18(19)26(27-20(31)12-43-33(27)39)16-8-23(41-2)28(36)24(9-16)42-3/h4-11,20,25-27,29-32,34-38H,12-14H2,1-3H3/t20-,25-,26-,27-,29+,30-,31+,32+,34+,35-/m0/s1

Potential Energy
Epot(MMFF94)=222.847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 680.659 g/mol
• logS: -5.3114
• SlogP: 2.891
• Reactive groups: 0

Topological Properties

• Globularity: 0.114304
• Sterimol/B1: 5.15631
• Sterimol/B2: 5.45605
• Sterimol/B3: 5.97512
• Sterimol/B4: 7.77532
• Sterimol/L: 23.6861

Surface and Volume Properties

• Accessible surface: 911.471
• Positive charged surface: 677.184
• Negative charged surface: 234.287
• Volume: 589.25
• Hydrophobic surface: 658.002
• Hydrophilic surface: 253.469

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 13
• 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