MDPI-ZINC03849024

MMsINC code: MMs02182171

• 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)=123.335 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: 0.148911
• Sterimol/B1: 3.43535
• Sterimol/B2: 4.38378
• Sterimol/B3: 7.12912
• Sterimol/B4: 7.1848
• Sterimol/L: 15.9161

Surface and Volume Properties

• Accessible surface: 672.885
• Positive charged surface: 391.503
• Negative charged surface: 281.382
• Volume: 394.125
• Hydrophobic surface: 369.269
• Hydrophilic surface: 303.616

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