ANALYTICONDISCOVERY-ZINC04221800

MMsINC code: MMs00030177

• Type: Neutral
• Formula: C₂₆H₂₆F₃N₅O₆
• SMILES: FC(F)(F)Oc1ccc(NC(=O)NC2C=C(CC(O)C2O)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)N)cc1
• InChI: InChI=1/C26H26F3N5O6/c27-26(28,29)40-16-7-5-15(6-8-16)32-25(39)34-19-9-13(11-21(35)22(19)36)24(38)33-20(23(30)37)10-14-12-31-18-4-2-1-3-17(14)18/h1-9,12,19-22,31,35-36H,10-11H2,(H2,30,37)(H,33,38)(H2,32,34,39)/t19-,20-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=104.056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.517 g/mol
• logS: -5.32901
• SlogP: 2.24117
• Reactive groups: 0

Topological Properties

• Globularity: 0.134816
• Sterimol/B1: 2.82368
• Sterimol/B2: 4.75033
• Sterimol/B3: 5.83749
• Sterimol/B4: 10.891
• Sterimol/L: 19.2164

Surface and Volume Properties

• Accessible surface: 831.48
• Positive charged surface: 448.877
• Negative charged surface: 378.42
• Volume: 472.625
• Hydrophobic surface: 407.652
• Hydrophilic surface: 423.828

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0