MMsINC Database Search


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

MMsINC code: MMs01641335

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C17H16F3NO2/c1-11(12-7-4-6-10-15(12)23-2)21-16(22)13-8-3-5-9-14(13)17(18,19)20/h3-11H,1-2H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7422 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -4.73305	SlogP: 4.612	Reactive groups: 0

Topological Properties
Globularity: 0.0696765	Sterimol/B1: 2.11205	Sterimol/B2: 3.53631	Sterimol/B3: 5.36442
Sterimol/B4: 6.11961	Sterimol/L: 14.6067

Surface and Volume Properties
Accessible surface: 534.997	Positive charged surface: 283.156	Negative charged surface: 251.841	Volume: 288.75
Hydrophobic surface: 409.766	Hydrophilic surface: 125.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.