NCID-ZINC01651371

MMsINC code: MMs02290806

• Type: Neutral
• Formula: C₂₈H₂₂F₃N₃O₆
• SMILES: FC(F)(F)c1cc2nc(COc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c(nc2cc1)-c1ccccc1
• InChI: InChI=1/C28H22F3N3O6/c29-28(30,31)18-8-11-20-22(14-18)32-23(25(33-20)16-4-2-1-3-5-16)15-40-19-9-6-17(7-10-19)26(37)34-21(27(38)39)12-13-24(35)36/h1-11,14,21H,12-13,15H2,(H,34,37)(H,35,36)(H,38,39)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=157.901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.493 g/mol
• logS: -6.32851
• SlogP: 5.5203
• Reactive groups: 0

Topological Properties

• Globularity: 0.0597203
• Sterimol/B1: 2.41143
• Sterimol/B2: 3.61914
• Sterimol/B3: 5.85374
• Sterimol/B4: 11.0391
• Sterimol/L: 20.9499

Surface and Volume Properties

• Accessible surface: 840.999
• Positive charged surface: 420.626
• Negative charged surface: 418.712
• Volume: 470.5
• Hydrophobic surface: 475.341
• Hydrophilic surface: 365.658

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0