NCID-ZINC05759386

MMsINC code: MMs02495362

• Type: Neutral
• Formula: C₂₇H₃₀O₁₅
• SMILES: O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1Oc1cc2OC=C(c3ccc(O)c(O)c3O)C(=O)c2cc1
• InChI: InChI=1/C27H30O15/c1-9-17(30)22(35)24(37)26(39-9)42-25-23(36)21(34)16(7-28)41-27(25)40-10-2-3-12-15(6-10)38-8-13(18(12)31)11-4-5-14(29)20(33)19(11)32/h2-6,8-9,16-17,21-30,32-37H,7H2,1H3/t9-,16+,17-,21-,22+,23-,24+,25-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=232.943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.522 g/mol
• logS: -2.82284
• SlogP: -1.5499
• Reactive groups: 1

Topological Properties

• Globularity: 0.0606019
• Sterimol/B1: 2.409
• Sterimol/B2: 2.56703
• Sterimol/B3: 5.51311
• Sterimol/B4: 11.0318
• Sterimol/L: 21.467

Surface and Volume Properties

• Accessible surface: 851.259
• Positive charged surface: 581.821
• Negative charged surface: 269.438
• Volume: 494.375
• Hydrophobic surface: 436.733
• Hydrophilic surface: 414.526

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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