MMsINC Database Search


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

MMsINC code: MMs01566166

Type: Ionized
Formula: C₁₀H₉F₃NO₃-

SMILES:

FC(F)(F)C(C(N)C(=O)[O-])c1ccc(O)cc1

InChI:

InChI=1/C10H10F3NO3/c11-10(12,13)7(8(14)9(16)17)5-1-3-6(15)4-2-5/h1-4,7-8,15H,14H2,(H,16,17)/p-1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5912 kcal/mol

Physical Properties
Molecular Weight: 248.18 g/mol	logS: -1.96316	SlogP: 0.5352	Reactive groups: 0

Topological Properties
Globularity: 0.214873	Sterimol/B1: 2.32099	Sterimol/B2: 3.66696	Sterimol/B3: 4.65681
Sterimol/B4: 4.76508	Sterimol/L: 11.6884

Surface and Volume Properties
Accessible surface: 393.15	Positive charged surface: 170.426	Negative charged surface: 222.724	Volume: 194.25
Hydrophobic surface: 143.163	Hydrophilic surface: 249.987

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

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:

Parent related molecule:

MMs01566165
ENAMINE-ZINC04932293