MMsINC Database Search


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

MMsINC code: MMs01314827

Type: Tautomer
Formula: C₁₁H₇F₃NO₃-

SMILES:

FC(F)(F)C(=O)\C=C/Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C11H8F3NO3/c12-11(13,14)9(16)5-6-15-8-4-2-1-3-7(8)10(17)18/h1-6,15H,(H,17,18)/p-1/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0566 kcal/mol

Physical Properties
Molecular Weight: 258.175 g/mol	logS: -3.0981	SlogP: 1.527	Reactive groups: 1

Topological Properties
Globularity: 0.0488631	Sterimol/B1: 2.9029	Sterimol/B2: 3.46027	Sterimol/B3: 3.85736
Sterimol/B4: 5.20337	Sterimol/L: 12.4499

Surface and Volume Properties
Accessible surface: 409.127	Positive charged surface: 143.711	Negative charged surface: 265.416	Volume: 200.75
Hydrophobic surface: 212.252	Hydrophilic surface: 196.875

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

MMs01314826
ENAMINE-ZINC03223627