NCID-ZINC05574441

MMsINC code: MMs02477045

• Type: Neutral
• Formula: C₁₃H₁₆F₆N₂O₆
• SMILES: FC(F)(F)C(=O)NC1CC(OC(CNC(=O)C(F)(F)F)C1OC(=O)C)OC
• InChI: InChI=1/C13H16F6N2O6/c1-5(22)26-9-6(21-11(24)13(17,18)19)3-8(25-2)27-7(9)4-20-10(23)12(14,15)16/h6-9H,3-4H2,1-2H3,(H,20,23)(H,21,24)/t6-,7+,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=120.939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.267 g/mol
• logS: -3.03381
• SlogP: 1.2449
• Reactive groups: 0

Topological Properties

• Globularity: 0.317214
• Sterimol/B1: 2.15709
• Sterimol/B2: 4.36593
• Sterimol/B3: 5.72874
• Sterimol/B4: 9.05408
• Sterimol/L: 14.8519

Surface and Volume Properties

• Accessible surface: 590.999
• Positive charged surface: 268.294
• Negative charged surface: 322.705
• Volume: 300.125
• Hydrophobic surface: 252.121
• Hydrophilic surface: 338.878

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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