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MMsINC code: MMs00814875

Type: Tautomer
Formula: C₁₇H₁₄F₃NO₂

SMILES:

FC(F)(F)/C(/NCc1ccccc1)=C/C(=O)c1ccccc1O

InChI:

InChI=1/C17H14F3NO2/c18-17(19,20)16(21-11-12-6-2-1-3-7-12)10-15(23)13-8-4-5-9-14(13)22/h1-10,21-22H,11H2/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.553 kcal/mol

Physical Properties
Molecular Weight: 321.298 g/mol	logS: -4.51704	SlogP: 4.4972	Reactive groups: 1

Topological Properties
Globularity: 0.0461384	Sterimol/B1: 3.5033	Sterimol/B2: 3.59057	Sterimol/B3: 3.78419
Sterimol/B4: 5.76042	Sterimol/L: 16.7352

Surface and Volume Properties
Accessible surface: 541.177	Positive charged surface: 266.33	Negative charged surface: 274.847	Volume: 280.875
Hydrophobic surface: 392.999	Hydrophilic surface: 148.178

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

search links for this molecule:

Parent related molecule:

MMs00814874
CHEMBRIDGE-ZINC04955170