NCID-ZINC05812106

MMsINC code: MMs02501313

• Type: Neutral
• Formula: C₁₉H₁₄F₆N₂O₅
• SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)C#CC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O
• InChI: InChI=1/C19H14F6N2O5/c20-18(21,22)11-3-9(4-12(5-11)19(23,24)25)1-2-10-7-27(17(31)26-16(10)30)15-6-13(29)14(8-28)32-15/h3-5,7,13-15,28-29H,6,8H2,(H,26,30,31)/t13-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=68.6219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.318 g/mol
• logS: -5.09479
• SlogP: 2.60261
• Reactive groups: 0

Topological Properties

• Globularity: 0.0234076
• Sterimol/B1: 3.103
• Sterimol/B2: 3.20837
• Sterimol/B3: 4.8794
• Sterimol/B4: 6.94386
• Sterimol/L: 17.8485

Surface and Volume Properties

• Accessible surface: 675.593
• Positive charged surface: 290.958
• Negative charged surface: 384.635
• Volume: 350.5
• Hydrophobic surface: 255.383
• Hydrophilic surface: 420.21

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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