NCID-ZINC05809293

MMsINC code: MMs02499158

• Type: Neutral
• Formula: C₂₉H₃₀O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(=O)c1c(c2cc(OC)c(OC)cc2cc1COC(=O)C)-c1cc2OCOc2cc1
• InChI: InChI=1/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3/t22-,25+,26+,27-,29+/m0/s1

Potential Energy
Epot(MMFF94)=191.571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.546 g/mol
• logS: -5.87787
• SlogP: 1.5389
• Reactive groups: 0

Topological Properties

• Globularity: 0.0935673
• Sterimol/B1: 2.30585
• Sterimol/B2: 3.02697
• Sterimol/B3: 5.0882
• Sterimol/B4: 13.4754
• Sterimol/L: 18.1799

Surface and Volume Properties

• Accessible surface: 815.81
• Positive charged surface: 582.135
• Negative charged surface: 223.008
• Volume: 509
• Hydrophobic surface: 547.582
• Hydrophilic surface: 268.228

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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