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MMsINC code: MMs02173931

Type: Neutral
Formula: C₂₀H₁₅F₃N₂O₃

SMILES:

FC(F)(F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C20H15F3N2O3/c21-20(22,23)17-16-12(11-5-3-4-8-15(11)24-16)9-10-25(17)18(26)13-6-1-2-7-14(13)19(27)28/h1-8,17,24H,9-10H2,(H,27,28)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.439 kcal/mol

Physical Properties
Molecular Weight: 388.345 g/mol	logS: -4.872	SlogP: 4.68337	Reactive groups: 0

Topological Properties
Globularity: 0.156825	Sterimol/B1: 2.29372	Sterimol/B2: 3.06126	Sterimol/B3: 5.54449
Sterimol/B4: 7.38715	Sterimol/L: 15.8681

Surface and Volume Properties
Accessible surface: 567.66	Positive charged surface: 283.039	Negative charged surface: 279.31	Volume: 325
Hydrophobic surface: 366.366	Hydrophilic surface: 201.294

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02173932
MAYBRIDGE-ZINC04390183