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MMsINC code: MMs03068272

Type: Ionized
Formula: C₂₁H₁₉F₃NO₂-

SMILES:

FC(F)(F)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(=O)[O-]

InChI:

InChI=1/C21H20F3NO2/c1-20(2,3)14-8-9-17-15(10-14)16(11-18(26)27)19(25-17)12-4-6-13(7-5-12)21(22,23)24/h4-10,25H,11H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.537 kcal/mol

Physical Properties
Molecular Weight: 374.382 g/mol	logS: -7.43741	SlogP: 4.75507	Reactive groups: 0

Topological Properties
Globularity: 0.0497643	Sterimol/B1: 3.16432	Sterimol/B2: 3.78064	Sterimol/B3: 3.96973
Sterimol/B4: 6.25588	Sterimol/L: 17.5254

Surface and Volume Properties
Accessible surface: 606.22	Positive charged surface: 289.605	Negative charged surface: 311.772	Volume: 339.5
Hydrophobic surface: 367.714	Hydrophilic surface: 238.506

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03068271
PUBCHEM-ZINC03746179