MMsINC Database Search


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MMsINC code: MMs01265534

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1ccc(NC(=O)COC(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H15F3N2O3/c20-19(21,22)13-5-7-14(8-6-13)24-17(25)11-27-18(26)9-12-10-23-16-4-2-1-3-15(12)16/h1-8,10,23H,9,11H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4827 kcal/mol

Physical Properties
Molecular Weight: 376.334 g/mol	logS: -5.17096	SlogP: 4.22257	Reactive groups: 1

Topological Properties
Globularity: 0.0391041	Sterimol/B1: 2.55557	Sterimol/B2: 3.36751	Sterimol/B3: 3.94509
Sterimol/B4: 6.68852	Sterimol/L: 20.0999

Surface and Volume Properties
Accessible surface: 630.847	Positive charged surface: 315.939	Negative charged surface: 311.298	Volume: 321.375
Hydrophobic surface: 401.458	Hydrophilic surface: 229.389

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.