NCID-ZINC05840740

MMsINC code: MMs02505531

• Type: Neutral
• Formula: C₂₉H₃₁F₃N₄O₇
• SMILES: FC(F)(F)c1cc2nc(NCc3ccc(cc3)C(=O)NC(CCC(OCC)=O)C(OCC)=O)c(nc2cc1)C(OCC)=O
• InChI: InChI=1/C29H31F3N4O7/c1-4-41-23(37)14-13-21(27(39)42-5-2)36-26(38)18-9-7-17(8-10-18)16-33-25-24(28(40)43-6-3)34-20-12-11-19(29(30,31)32)15-22(20)35-25/h7-12,15,21H,4-6,13-14,16H2,1-3H3,(H,33,35)(H,36,38)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=147.655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.582 g/mol
• logS: -6.17869
• SlogP: 5.0201
• Reactive groups: 1

Topological Properties

• Globularity: 0.0348982
• Sterimol/B1: 2.02509
• Sterimol/B2: 2.89163
• Sterimol/B3: 5.83545
• Sterimol/B4: 13.8156
• Sterimol/L: 22.439

Surface and Volume Properties

• Accessible surface: 1002.24
• Positive charged surface: 610.751
• Negative charged surface: 391.49
• Volume: 533.5
• Hydrophobic surface: 640.356
• Hydrophilic surface: 361.884

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 3
• Oprea's lead like rule: 0