NCID-ZINC01642795

MMsINC code: MMs02284497

• Type: Neutral
• Formula: C₁₅H₁₅F₃N₂O₇
• SMILES: FC(F)(F)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
• InChI: InChI=1/C15H15F3N2O7/c16-15(17,18)14(27)20-9(6-11(22)23)12(24)19-10(13(25)26)5-7-1-3-8(21)4-2-7/h1-4,9-10,21H,5-6H2,(H,19,24)(H,20,27)(H,22,23)(H,25,26)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=92.8117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.286 g/mol
• logS: -2.35969
• SlogP: 0.44577
• Reactive groups: 0

Topological Properties

• Globularity: 0.13986
• Sterimol/B1: 2.39262
• Sterimol/B2: 4.82365
• Sterimol/B3: 5.13268
• Sterimol/B4: 6.80569
• Sterimol/L: 13.8381

Surface and Volume Properties

• Accessible surface: 584.756
• Positive charged surface: 277.036
• Negative charged surface: 307.72
• Volume: 305.25
• Hydrophobic surface: 213.652
• Hydrophilic surface: 371.104

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1