MMsINC Database Search


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MMsINC code: MMs01314890

Type: Ionized
Formula: C₁₀H₉F₃NO₂-

SMILES:

FC(F)(F)C(C(N)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C10H10F3NO2/c11-10(12,13)7(8(14)9(15)16)6-4-2-1-3-5-6/h1-5,7-8H,14H2,(H,15,16)/p-1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5215 kcal/mol

Physical Properties
Molecular Weight: 232.181 g/mol	logS: -2.32511	SlogP: 0.8296	Reactive groups: 0

Topological Properties
Globularity: 0.244368	Sterimol/B1: 3.34703	Sterimol/B2: 3.62465	Sterimol/B3: 4.10948
Sterimol/B4: 4.219	Sterimol/L: 11.1245

Surface and Volume Properties
Accessible surface: 381.583	Positive charged surface: 162.092	Negative charged surface: 219.491	Volume: 190.25
Hydrophobic surface: 178.92	Hydrophilic surface: 202.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01314889
ENAMINE-ZINC03223717