ENAMINE-ZINC04864124

MMsINC code: MMs01558752

• Type: Tautomer
• Formula: C₁₇H₁₉F₃N₂O₄
• SMILES: FC(F)(F)C(=O)\C=C/NC(Cc1ccccc1)C(=O)NC(C(OC)=O)C
• InChI: InChI=1/C17H19F3N2O4/c1-11(16(25)26-2)22-15(24)13(10-12-6-4-3-5-7-12)21-9-8-14(23)17(18,19)20/h3-9,11,13,21H,10H2,1-2H3,(H,22,24)/b9-8-/t11-,13-/m1/s1

Potential Energy
Epot(MMFF94)=123.102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.343 g/mol
• logS: -3.78171
• SlogP: 1.92997
• Reactive groups: 1

Topological Properties

• Globularity: 0.0680576
• Sterimol/B1: 2.22801
• Sterimol/B2: 4.22732
• Sterimol/B3: 4.90215
• Sterimol/B4: 7.69018
• Sterimol/L: 16.6467

Surface and Volume Properties

• Accessible surface: 605.747
• Positive charged surface: 329.438
• Negative charged surface: 276.309
• Volume: 324.25
• Hydrophobic surface: 385.638
• Hydrophilic surface: 220.109

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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