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MMsINC code: MMs03071386

Type: Neutral
Formula: C₁₉H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccc(cc1)-c1nc2c(cccc2CC)c(c1)C(O)=O

InChI:

InChI=1/C19H14F3NO2/c1-2-11-4-3-5-14-15(18(24)25)10-16(23-17(11)14)12-6-8-13(9-7-12)19(20,21)22/h3-10H,2H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4755 kcal/mol

Physical Properties
Molecular Weight: 345.32 g/mol	logS: -6.07024	SlogP: 5.49267	Reactive groups: 0

Topological Properties
Globularity: 0.0262614	Sterimol/B1: 2.05818	Sterimol/B2: 2.49479	Sterimol/B3: 3.80132
Sterimol/B4: 10.0832	Sterimol/L: 15.275

Surface and Volume Properties
Accessible surface: 545.777	Positive charged surface: 245.214	Negative charged surface: 289.46	Volume: 298.125
Hydrophobic surface: 320.773	Hydrophilic surface: 225.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03071387
PUBCHEM-ZINC03756739