MDPI-ZINC03849020

MMsINC code: MMs02182168

• Type: Neutral
• Formula: C₂₀H₂₃F₆NO₇
• SMILES: FC(F)(F)C1(O)NC(O)(C(F)(F)F)C(C(OCC)=O)C(C1C(OCC)=O)c1ccc(OC)cc1
• InChI: InChI=1/C20H23F6NO7/c1-4-33-15(28)13-12(10-6-8-11(32-3)9-7-10)14(16(29)34-5-2)18(31,20(24,25)26)27-17(13,30)19(21,22)23/h6-9,12-14,27,30-31H,4-5H2,1-3H3/t12-,13+,14-,17-,18+

Potential Energy
Epot(MMFF94)=229.559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.392 g/mol
• logS: -4.11717
• SlogP: 3.0822
• Reactive groups: 0

Topological Properties

• Globularity: 0.226239
• Sterimol/B1: 2.35227
• Sterimol/B2: 2.7577
• Sterimol/B3: 6.72891
• Sterimol/B4: 7.80618
• Sterimol/L: 16.4431

Surface and Volume Properties

• Accessible surface: 621.713
• Positive charged surface: 356.272
• Negative charged surface: 265.44
• Volume: 383
• Hydrophobic surface: 358.545
• Hydrophilic surface: 263.168

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 1