MMsINC Database Search


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MMsINC code: MMs01198534

Type: Ionized
Formula: C₁₈H₁₃F₃NO₂-

SMILES:

FC(F)(F)c1ccccc1C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14F3NO2/c19-18(20,21)15-7-3-1-5-11(15)13(9-17(23)24)14-10-22-16-8-4-2-6-12(14)16/h1-8,10,13,22H,9H2,(H,23,24)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1107 kcal/mol

Physical Properties
Molecular Weight: 332.301 g/mol	logS: -4.54703	SlogP: 3.7701	Reactive groups: 0

Topological Properties
Globularity: 0.298285	Sterimol/B1: 3.54209	Sterimol/B2: 3.89541	Sterimol/B3: 5.5911
Sterimol/B4: 6.66059	Sterimol/L: 13.6036

Surface and Volume Properties
Accessible surface: 510.184	Positive charged surface: 225.314	Negative charged surface: 283.461	Volume: 288.375
Hydrophobic surface: 316.264	Hydrophilic surface: 193.92

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

Parent related molecule:

MMs01198533
COMGENEX-ZINC06739660