IBS-ZINC04273378

MMsINC code: MMs01882704

• Type: Neutral
• Formula: C₂₆H₃₀O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(C(O)C2=O)c2ccc(O)cc2)c1CC=C(C)C
• InChI: InChI=1/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24+,26-/m1/s1

Potential Energy
Epot(MMFF94)=172.276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.515 g/mol
• logS: -3.96186
• SlogP: 0.55797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0630092
• Sterimol/B1: 2.65757
• Sterimol/B2: 3.68725
• Sterimol/B3: 5.28359
• Sterimol/B4: 8.70642
• Sterimol/L: 19.8841

Surface and Volume Properties

• Accessible surface: 753.997
• Positive charged surface: 526.458
• Negative charged surface: 227.539
• Volume: 458.375
• Hydrophobic surface: 427.124
• Hydrophilic surface: 326.873

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0