NCID-ZINC01619018

MMsINC code: MMs02267631

• Type: Neutral
• Formula: C₂₇H₂₁F₃N₄O₅
• SMILES: FC(F)(F)c1cc2nc(-c3ccccc3)c(nc2cc1)Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C27H21F3N4O5/c28-27(29,30)17-8-11-19-21(14-17)32-23(15-4-2-1-3-5-15)24(33-19)31-18-9-6-16(7-10-18)25(37)34-20(26(38)39)12-13-22(35)36/h1-11,14,20H,12-13H2,(H,31,33)(H,34,37)(H,35,36)(H,38,39)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=157.002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.482 g/mol
• logS: -6.28889
• SlogP: 5.4185
• Reactive groups: 0

Topological Properties

• Globularity: 0.0893187
• Sterimol/B1: 2.45354
• Sterimol/B2: 5.25054
• Sterimol/B3: 5.42904
• Sterimol/B4: 12.3571
• Sterimol/L: 18.1588

Surface and Volume Properties

• Accessible surface: 812.311
• Positive charged surface: 397.951
• Negative charged surface: 411.339
• Volume: 454.625
• Hydrophobic surface: 452.783
• Hydrophilic surface: 359.528

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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