MMsINC Database Search


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

MMsINC code: MMs01233184

Type: Neutral
Formula: C₁₇H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccc(NC(=O)\C=C\c2ccccc2OC)cc1

InChI:

InChI=1/C17H14F3NO2/c1-23-15-5-3-2-4-12(15)6-11-16(22)21-14-9-7-13(8-10-14)17(18,19)20/h2-11H,1H3,(H,21,22)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3688 kcal/mol

Physical Properties
Molecular Weight: 321.298 g/mol	logS: -4.96762	SlogP: 4.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0130531	Sterimol/B1: 2.4789	Sterimol/B2: 2.52419	Sterimol/B3: 3.06069
Sterimol/B4: 7.44914	Sterimol/L: 17.4608

Surface and Volume Properties
Accessible surface: 558.783	Positive charged surface: 282.457	Negative charged surface: 276.327	Volume: 282.25
Hydrophobic surface: 406.145	Hydrophilic surface: 152.638

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.