MMsINC Database Search


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MMsINC code: MMs00583647

Type: Neutral
Formula: C₁₃H₁₆F₃NO

SMILES:

FC(F)(F)c1cc(NC(=O)C(CC)(C)C)ccc1

InChI:

InChI=1/C13H16F3NO/c1-4-12(2,3)11(18)17-10-7-5-6-9(8-10)13(14,15)16/h5-8H,4H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5196 kcal/mol

Physical Properties
Molecular Weight: 259.271 g/mol	logS: -3.77141	SlogP: 4.3916	Reactive groups: 0

Topological Properties
Globularity: 0.069532	Sterimol/B1: 2.67497	Sterimol/B2: 3.94047	Sterimol/B3: 4.00922
Sterimol/B4: 4.27837	Sterimol/L: 14.4881

Surface and Volume Properties
Accessible surface: 463.146	Positive charged surface: 227.674	Negative charged surface: 235.472	Volume: 233.625
Hydrophobic surface: 280.06	Hydrophilic surface: 183.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.