NCID-ZINC04963046

MMsINC code: MMs02419681

• Type: Neutral
• Formula: C₁₈H₂₀F₃N₃O₁₀
• SMILES: FC(F)(F)C(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1N1C=CC(=O)NC1=O)COC(=O)C
• InChI: InChI=1/C18H20F3N3O10/c1-7(25)31-6-10-13(32-8(2)26)14(33-9(3)27)12(23-16(29)18(19,20)21)15(34-10)24-5-4-11(28)22-17(24)30/h4-5,10,12-15H,6H2,1-3H3,(H,23,29)(H,22,28,30)/t10-,12-,13+,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=184.102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.363 g/mol
• logS: -2.98142
• SlogP: -0.3297
• Reactive groups: 0

Topological Properties

• Globularity: 0.283861
• Sterimol/B1: 2.89897
• Sterimol/B2: 3.79543
• Sterimol/B3: 7.20435
• Sterimol/B4: 8.84235
• Sterimol/L: 14.5099

Surface and Volume Properties

• Accessible surface: 659.903
• Positive charged surface: 331.41
• Negative charged surface: 328.493
• Volume: 377.375
• Hydrophobic surface: 337.789
• Hydrophilic surface: 322.114

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0