NCID-ZINC05518289

MMsINC code: MMs02469551

• Type: Neutral
• Formula: C₃₁H₃₈N₂O₁₁
• SMILES: O1C(C)C(O)C(N2CCOCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=N)c(OC)ccc3)c2O)C(O)CO
• InChI: InChI=1/C31H38N2O11/c1-14-27(36)17(33-6-8-42-9-7-33)10-21(43-14)44-19-12-31(40,20(35)13-34)11-16-23(19)30(39)24-25(29(16)38)28(37)15-4-3-5-18(41-2)22(15)26(24)32/h3-5,14,17,19-21,27,32,34-36,38-40H,6-13H2,1-2H3/b32-26+/t14-,17-,19-,20-,21+,27+,31-/m0/s1

Potential Energy
Epot(MMFF94)=227.407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 614.648 g/mol
• logS: -3.99448
• SlogP: 0.44724
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826239
• Sterimol/B1: 3.70236
• Sterimol/B2: 4.53939
• Sterimol/B3: 4.96216
• Sterimol/B4: 12.204
• Sterimol/L: 20.4681

Surface and Volume Properties

• Accessible surface: 859.49
• Positive charged surface: 660.128
• Negative charged surface: 199.361
• Volume: 544.75
• Hydrophobic surface: 570.9
• Hydrophilic surface: 288.59

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• 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