MMsINC Database Search


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MMsINC code: MMs01355365

Type: Neutral
Formula: C₁₇H₁₂F₅NO₂

SMILES:

FC(F)(F)c1ccc(NC(=O)\C=C\c2ccc(OC(F)F)cc2)cc1

InChI:

InChI=1/C17H12F5NO2/c18-16(19)25-14-8-1-11(2-9-14)3-10-15(24)23-13-6-4-12(5-7-13)17(20,21)22/h1-10,16H,(H,23,24)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6673 kcal/mol

Physical Properties
Molecular Weight: 357.278 g/mol	logS: -5.05149	SlogP: 5.6901	Reactive groups: 0

Topological Properties
Globularity: 0.0112992	Sterimol/B1: 2.35732	Sterimol/B2: 2.48045	Sterimol/B3: 3.20929
Sterimol/B4: 5.85524	Sterimol/L: 19.3952

Surface and Volume Properties
Accessible surface: 565.808	Positive charged surface: 227.645	Negative charged surface: 338.162	Volume: 289.125
Hydrophobic surface: 332.004	Hydrophilic surface: 233.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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.