MDPI-ZINC03849030

MMsINC code: MMs02182174

• Type: Neutral
• Formula: C₁₉H₂₁F₆NO₇
• SMILES: FC(F)(F)C1(O)NC(O)(C(F)(F)F)C(C(OCC)=O)C(C1C(OCC)=O)c1ccccc1O
• InChI: InChI=1/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=132.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.365 g/mol
• logS: -3.70484
• SlogP: 2.7792
• Reactive groups: 0

Topological Properties

• Globularity: 0.308305
• Sterimol/B1: 2.4589
• Sterimol/B2: 5.10836
• Sterimol/B3: 6.74531
• Sterimol/B4: 7.5542
• Sterimol/L: 14.6047

Surface and Volume Properties

• Accessible surface: 620.038
• Positive charged surface: 329.446
• Negative charged surface: 290.592
• Volume: 373.75
• Hydrophobic surface: 306.744
• Hydrophilic surface: 313.294

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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