MMsINC Database Search


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MMsINC code: MMs02734596

Type: Neutral
Formula: C₁₈H₁₄F₆N₂O₂

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H14F6N2O2/c1-10-3-2-4-14(5-10)26-15(27)9-25-16(28)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h2-8H,9H2,1H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.811 kcal/mol

Physical Properties
Molecular Weight: 404.31 g/mol	logS: -6.11446	SlogP: 5.02412	Reactive groups: 0

Topological Properties
Globularity: 0.019839	Sterimol/B1: 2.32088	Sterimol/B2: 3.89904	Sterimol/B3: 4.07556
Sterimol/B4: 5.40383	Sterimol/L: 18.8824

Surface and Volume Properties
Accessible surface: 621.748	Positive charged surface: 249.567	Negative charged surface: 372.181	Volume: 319.25
Hydrophobic surface: 322.269	Hydrophilic surface: 299.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.