MMsINC Database Search


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MMsINC code: MMs00788040

Type: Neutral
Formula: C₁₂H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)CCOCC

InChI:

InChI=1/C12H14F3NO2/c1-2-18-8-7-11(17)16-10-6-4-3-5-9(10)12(13,14)15/h3-6H,2,7-8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5798 kcal/mol

Physical Properties
Molecular Weight: 261.243 g/mol	logS: -2.99529	SlogP: 3.382	Reactive groups: 0

Topological Properties
Globularity: 0.0225564	Sterimol/B1: 2.75967	Sterimol/B2: 2.85642	Sterimol/B3: 3.8625
Sterimol/B4: 4.98762	Sterimol/L: 15.7059

Surface and Volume Properties
Accessible surface: 473.935	Positive charged surface: 271.533	Negative charged surface: 202.403	Volume: 228.75
Hydrophobic surface: 321.748	Hydrophilic surface: 152.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.