NIH-ZINC04399979

MMsINC code: MMs02535334

• Type: Neutral
• Formula: C₁₇H₂₃F₃N₂O₄
• SMILES: FC(F)(F)C(=O)N(C(C(=O)NC1CCCCC1)c1occc1)CCOC
• InChI: InChI=1/C17H23F3N2O4/c1-25-11-9-22(16(24)17(18,19)20)14(13-8-5-10-26-13)15(23)21-12-6-3-2-4-7-12/h5,8,10,12,14H,2-4,6-7,9,11H2,1H3,(H,21,23)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=111.077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.375 g/mol
• logS: -4.04593
• SlogP: 3.3223
• Reactive groups: 0

Topological Properties

• Globularity: 0.146932
• Sterimol/B1: 2.14389
• Sterimol/B2: 4.72599
• Sterimol/B3: 6.45167
• Sterimol/B4: 6.64395
• Sterimol/L: 15.1903

Surface and Volume Properties

• Accessible surface: 591.361
• Positive charged surface: 387.725
• Negative charged surface: 203.636
• Volume: 331.375
• Hydrophobic surface: 462.08
• Hydrophilic surface: 129.281

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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