NCID-ZINC05371470

MMsINC code: MMs02456036

• Type: Neutral
• Formula: C₂₇H₂₅F₃N₂O₁₀
• SMILES: FC(F)(F)C(=O)NC1CC(OC(C)C1O)OC1c2c(C/C(=N\O)/C1)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O
• InChI: InChI=1/C27H25F3N2O10/c1-9-21(33)13(31-26(38)27(28,29)30)8-16(41-9)42-15-7-10(32-39)6-12-18(15)25(37)20-19(23(12)35)22(34)11-4-3-5-14(40-2)17(11)24(20)36/h3-5,9,13,15-16,21,33,35,37,39H,6-8H2,1-2H3,(H,31,38)/b32-10-/t9-,13-,15-,16+,21-/m1/s1

Potential Energy
Epot(MMFF94)=189.589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.495 g/mol
• logS: -5.29425
• SlogP: 2.77417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0996244
• Sterimol/B1: 2.32111
• Sterimol/B2: 3.46632
• Sterimol/B3: 7.89713
• Sterimol/B4: 9.50366
• Sterimol/L: 19.8117

Surface and Volume Properties

• Accessible surface: 810.294
• Positive charged surface: 488.01
• Negative charged surface: 322.284
• Volume: 477.5
• Hydrophobic surface: 415.94
• Hydrophilic surface: 394.354

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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