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MMsINC code: MMs00513755

Type: Ionized
Formula: C₂₁H₁₇F₃NO₂-

SMILES:

FC(F)(F)c1ccccc1-n1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C21H18F3NO2/c1-14-6-8-15(9-7-14)18-12-10-16(11-13-20(26)27)25(18)19-5-3-2-4-17(19)21(22,23)24/h2-10,12H,11,13H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1053 kcal/mol

Physical Properties
Molecular Weight: 372.366 g/mol	logS: -5.79778	SlogP: 4.46549	Reactive groups: 0

Topological Properties
Globularity: 0.161287	Sterimol/B1: 2.85127	Sterimol/B2: 5.03415	Sterimol/B3: 5.91409
Sterimol/B4: 6.29405	Sterimol/L: 16.0122

Surface and Volume Properties
Accessible surface: 578.881	Positive charged surface: 293.627	Negative charged surface: 285.254	Volume: 336.25
Hydrophobic surface: 416.306	Hydrophilic surface: 162.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs00513754
CHEMBLOCK-ZINC01072803