MMsINC Database Search


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MMsINC code: MMs00051079

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

FC(F)(F)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C12H14F3NO/c1-11(2,3)10(17)16-9-6-4-8(5-7-9)12(13,14)15/h4-7H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.687 kcal/mol

Physical Properties
Molecular Weight: 245.244 g/mol	logS: -3.25619	SlogP: 4.0015	Reactive groups: 0

Topological Properties
Globularity: 0.0725965	Sterimol/B1: 2.39234	Sterimol/B2: 2.68903	Sterimol/B3: 4.1193
Sterimol/B4: 5.17112	Sterimol/L: 13.3443

Surface and Volume Properties
Accessible surface: 442.421	Positive charged surface: 214.55	Negative charged surface: 227.872	Volume: 215.375
Hydrophobic surface: 260.41	Hydrophilic surface: 182.011

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.