MMsINC Database Search


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MMsINC code: MMs00042831

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

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

InChI:

InChI=1/C12H14F3NO/c1-11(2,3)10(17)16-9-6-4-5-8(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)=61.416 kcal/mol

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

Topological Properties
Globularity: 0.0799756	Sterimol/B1: 2.52947	Sterimol/B2: 3.65992	Sterimol/B3: 4.15246
Sterimol/B4: 4.5118	Sterimol/L: 13.3617

Surface and Volume Properties
Accessible surface: 440.426	Positive charged surface: 214.309	Negative charged surface: 226.117	Volume: 217.25
Hydrophobic surface: 259.356	Hydrophilic surface: 181.07

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.