MMsINC Database Search


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MMsINC code: MMs00051538

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

FC(F)(F)c1ccccc1NC(=O)C(C)(C)C

InChI:

InChI=1/C12H14F3NO/c1-11(2,3)10(17)16-9-7-5-4-6-8(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)=60.6645 kcal/mol

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

Topological Properties
Globularity: 0.09683	Sterimol/B1: 2.77095	Sterimol/B2: 3.37063	Sterimol/B3: 4.05038
Sterimol/B4: 5.57267	Sterimol/L: 12.3381

Surface and Volume Properties
Accessible surface: 430.194	Positive charged surface: 210.503	Negative charged surface: 219.691	Volume: 219.25
Hydrophobic surface: 272.337	Hydrophilic surface: 157.857

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.