NCID-ZINC04921543

MMsINC code: MMs02416484

• 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)=117.818 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: 0.0690974
• Sterimol/B1: 2.96267
• Sterimol/B2: 4.25686
• Sterimol/B3: 4.69049
• Sterimol/B4: 12.7713
• Sterimol/L: 19.9365

Surface and Volume Properties

• Accessible surface: 803.732
• Positive charged surface: 307.671
• Negative charged surface: 496.061
• Volume: 450.5
• Hydrophobic surface: 358.723
• Hydrophilic surface: 445.009

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