NCID-ZINC05574433

MMsINC code: MMs02477041

• Type: Neutral
• Formula: C₁₄H₁₆F₆N₂O₇
• SMILES: FC(F)(F)C(=O)NC1CC(OC(CNC(=O)C(F)(F)F)C1OC(=O)C)OC(=O)C
• InChI: InChI=1/C14H16F6N2O7/c1-5(23)27-9-3-7(22-12(26)14(18,19)20)10(28-6(2)24)8(29-9)4-21-11(25)13(15,16)17/h7-10H,3-4H2,1-2H3,(H,21,25)(H,22,26)/t7-,8+,9+,10+/m1/s1

Potential Energy
Epot(MMFF94)=117.94 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.277 g/mol
• logS: -3.3067
• SlogP: 1.1616
• Reactive groups: 0

Topological Properties

• Globularity: 0.400758
• Sterimol/B1: 2.31275
• Sterimol/B2: 2.57213
• Sterimol/B3: 6.912
• Sterimol/B4: 10.3665
• Sterimol/L: 14.8829

Surface and Volume Properties

• Accessible surface: 627.679
• Positive charged surface: 261.226
• Negative charged surface: 366.453
• Volume: 318.75
• Hydrophobic surface: 260.687
• Hydrophilic surface: 366.992

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