MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01535367

Type: Neutral
Formula: C₁₀H₁₂F₃NO

SMILES:

FC(F)(F)CNCc1ccc(OC)cc1

InChI:

InChI=1/C10H12F3NO/c1-15-9-4-2-8(3-5-9)6-14-7-10(11,12)13/h2-5,14H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4393 kcal/mol

Physical Properties
Molecular Weight: 219.206 g/mol	logS: -2.25875	SlogP: 3.0334	Reactive groups: 0

Topological Properties
Globularity: 0.072511	Sterimol/B1: 2.6619	Sterimol/B2: 2.99274	Sterimol/B3: 3.75406
Sterimol/B4: 4.67187	Sterimol/L: 14.5967

Surface and Volume Properties
Accessible surface: 426.261	Positive charged surface: 243.334	Negative charged surface: 182.927	Volume: 192.125
Hydrophobic surface: 288.307	Hydrophilic surface: 137.954

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.