NCID-ZINC04933972

MMsINC code: MMs02416867

• Type: Neutral
• Formula: C₂₈H₃₀O₁₃
• SMILES: O1C(C)C(O)C(O)C(OC)C1OC1c2c(cc3c(C(=O)c4c(cc(OC)cc4O)C3=O)c2O)C(=O)C(O)(C)C1OC
• InChI: InChI=1/C28H30O13/c1-9-18(30)22(34)24(38-4)27(40-9)41-23-17-13(25(35)28(2,36)26(23)39-5)8-12-16(21(17)33)20(32)15-11(19(12)31)6-10(37-3)7-14(15)29/h6-9,18,22-24,26-27,29-30,33-34,36H,1-5H3/t9-,18+,22+,23-,24+,26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=212.998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.535 g/mol
• logS: -4.28572
• SlogP: 0.4789
• Reactive groups: 0

Topological Properties

• Globularity: 0.0652658
• Sterimol/B1: 2.99266
• Sterimol/B2: 5.50611
• Sterimol/B3: 6.11156
• Sterimol/B4: 7.26781
• Sterimol/L: 20.7081

Surface and Volume Properties

• Accessible surface: 777.108
• Positive charged surface: 567.474
• Negative charged surface: 209.634
• Volume: 491.25
• Hydrophobic surface: 468.658
• Hydrophilic surface: 308.45

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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