NCID-ZINC01857436

MMsINC code: MMs02372528

• Type: Neutral
• Formula: C₂₂H₁₇F₃N₄O₇
• SMILES: FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c(nc2cc1)C(O)=O
• InChI: InChI=1/C22H17F3N4O7/c23-22(24,25)11-3-6-13-15(9-11)28-18(17(27-13)21(35)36)26-12-4-1-10(2-5-12)19(32)29-14(20(33)34)7-8-16(30)31/h1-6,9,14H,7-8H2,(H,26,28)(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=146.283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.393 g/mol
• logS: -4.01603
• SlogP: 3.4497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424557
• Sterimol/B1: 2.51261
• Sterimol/B2: 2.83243
• Sterimol/B3: 4.85282
• Sterimol/B4: 10.262
• Sterimol/L: 17.1466

Surface and Volume Properties

• Accessible surface: 744.831
• Positive charged surface: 358.856
• Negative charged surface: 385.975
• Volume: 402.375
• Hydrophobic surface: 278.281
• Hydrophilic surface: 466.55

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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