NCID-ZINC05742097

MMsINC code: MMs02493221

• Type: Neutral
• Formula: C₂₈H₂₉F₃N₄O₇
• SMILES: FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)NC(CCC(OCC)=O)C(OCC)=O)c(nc2cc1)C(OCC)=O
• InChI: InChI=1/C28H29F3N4O7/c1-4-40-22(36)14-13-20(26(38)41-5-2)35-25(37)16-7-10-18(11-8-16)32-24-23(27(39)42-6-3)33-19-12-9-17(28(29,30)31)15-21(19)34-24/h7-12,15,20H,4-6,13-14H2,1-3H3,(H,32,34)(H,35,37)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=166.53 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.555 g/mol
• logS: -6.23465
• SlogP: 4.8852
• Reactive groups: 1

Topological Properties

• Globularity: 0.0556923
• Sterimol/B1: 2.3828
• Sterimol/B2: 2.46702
• Sterimol/B3: 5.96012
• Sterimol/B4: 12.1822
• Sterimol/L: 21.526

Surface and Volume Properties

• Accessible surface: 964.507
• Positive charged surface: 569.308
• Negative charged surface: 395.199
• Volume: 513.875
• Hydrophobic surface: 602.875
• Hydrophilic surface: 361.632

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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