MMsINC Database Search


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

MMsINC code: MMs00003881

Type: Ionized
Formula: C₁₄H₉F₃NO₂-

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3061 kcal/mol

Physical Properties
Molecular Weight: 280.225 g/mol	logS: -4.2916	SlogP: 3.124	Reactive groups: 0

Topological Properties
Globularity: 0.036133	Sterimol/B1: 2.84339	Sterimol/B2: 3.17448	Sterimol/B3: 3.60879
Sterimol/B4: 5.7585	Sterimol/L: 13.8898

Surface and Volume Properties
Accessible surface: 460.054	Positive charged surface: 174.891	Negative charged surface: 285.163	Volume: 233.25
Hydrophobic surface: 277.28	Hydrophilic surface: 182.774

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

Parent related molecule:

MMs00003880
ACROSORGANICS-ZINC00086535