NCID-ZINC01857772

MMsINC code: MMs02372655

• Type: Neutral
• Formula: C₂₂H₁₇F₃N₄O₇
• SMILES: FC(F)(F)c1cc2nc(C(O)=O)c(nc2cc1)Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C22H17F3N4O7/c23-22(24,25)11-3-6-13-15(9-11)27-17(21(35)36)18(28-13)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)=147.979 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: 0.0391832
• Sterimol/B1: 2.65715
• Sterimol/B2: 2.86073
• Sterimol/B3: 4.86944
• Sterimol/B4: 9.62117
• Sterimol/L: 17.8147

Surface and Volume Properties

• Accessible surface: 747.227
• Positive charged surface: 360.736
• Negative charged surface: 386.491
• Volume: 401.375
• Hydrophobic surface: 279.104
• Hydrophilic surface: 468.123

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