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MMsINC code: MMs01399483

Type: Neutral
Formula: C₁₉H₂₁F₃NO₃+

SMILES:

FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)COc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H20F3NO3/c1-13(24)15-5-3-7-18(9-15)26-12-17(25)11-23-10-14-4-2-6-16(8-14)19(20,21)22/h2-9,17,23,25H,10-12H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.777 kcal/mol

Physical Properties
Molecular Weight: 368.375 g/mol	logS: -4.11199	SlogP: 2.9892	Reactive groups: 0

Topological Properties
Globularity: 0.0313247	Sterimol/B1: 3.07847	Sterimol/B2: 3.69066	Sterimol/B3: 4.08188
Sterimol/B4: 5.59376	Sterimol/L: 20.7896

Surface and Volume Properties
Accessible surface: 652.625	Positive charged surface: 360.818	Negative charged surface: 291.808	Volume: 336.375
Hydrophobic surface: 443.72	Hydrophilic surface: 208.905

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

MMs01399484
ENAMINE-ZINC03367451