ASINEX-ZINC05003691

MMsINC code: MMs00433189

• Type: Neutral
• Formula: C₁₆H₂₄F₄N₂O₆
• SMILES: FC(F)(C(F)(F)C(=O)NC(CCCC)C(O)=O)C(=O)NC(CCCC)C(O)=O
• InChI: InChI=1/C16H24F4N2O6/c1-3-5-7-9(11(23)24)21-13(27)15(17,18)16(19,20)14(28)22-10(12(25)26)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,21,27)(H,22,28)(H,23,24)(H,25,26)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=77.6331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.368 g/mol
• logS: -4.45288
• SlogP: 2.616
• Reactive groups: 1

Topological Properties

• Globularity: 0.0814367
• Sterimol/B1: 2.32639
• Sterimol/B2: 3.31724
• Sterimol/B3: 6.3872
• Sterimol/B4: 6.67615
• Sterimol/L: 19.1012

Surface and Volume Properties

• Accessible surface: 682.581
• Positive charged surface: 403.879
• Negative charged surface: 278.702
• Volume: 350.875
• Hydrophobic surface: 318.439
• Hydrophilic surface: 364.142

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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