NCID-ZINC04921538

MMsINC code: MMs02416483

• Type: Neutral
• Formula: C₂₄H₁₇F₃N₄O₁₁
• SMILES: FC(F)(F)C1=CN(C2OC(COC(=O)c3ccc([N+](=O)[O-])cc3)C(OC(=O)c3ccc([N+](=O)[O-])cc3)C2)C(=O)NC1=O
• InChI: InChI=1/C24H17F3N4O11/c25-24(26,27)16-10-29(23(35)28-20(16)32)19-9-17(42-22(34)13-3-7-15(8-4-13)31(38)39)18(41-19)11-40-21(33)12-1-5-14(6-2-12)30(36)37/h1-8,10,17-19H,9,11H2,(H,28,32,35)/t17-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=112.445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.411 g/mol
• logS: -7.70622
• SlogP: 3.4183
• Reactive groups: 0

Topological Properties

• Globularity: 0.106368
• Sterimol/B1: 2.73792
• Sterimol/B2: 2.81555
• Sterimol/B3: 5.39773
• Sterimol/B4: 13.0687
• Sterimol/L: 20.862

Surface and Volume Properties

• Accessible surface: 838.987
• Positive charged surface: 334.225
• Negative charged surface: 504.762
• Volume: 452.125
• Hydrophobic surface: 401.121
• Hydrophilic surface: 437.866

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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