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MMsINC code: MMs02162437

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₃

SMILES:

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

InChI:

InChI=1/C17H17F3N2O3/c18-17(19,20)16-15-11(10-4-1-2-5-12(10)21-15)8-9-22(16)13(23)6-3-7-14(24)25/h1-2,4-5,16,21H,3,6-9H2,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4612 kcal/mol

Physical Properties
Molecular Weight: 354.328 g/mol	logS: -3.09615	SlogP: 3.92627	Reactive groups: 0

Topological Properties
Globularity: 0.0676194	Sterimol/B1: 2.39094	Sterimol/B2: 3.19662	Sterimol/B3: 4.0426
Sterimol/B4: 7.20376	Sterimol/L: 18.0681

Surface and Volume Properties
Accessible surface: 560.711	Positive charged surface: 304.707	Negative charged surface: 250.16	Volume: 300.875
Hydrophobic surface: 331.993	Hydrophilic surface: 228.718

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

MMs02162438
MAYBRIDGE-ZINC03983635