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MMsINC code: MMs01314828

Type: Tautomer
Formula: C₁₁H₈F₃NO₃

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)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6182 kcal/mol

Physical Properties
Molecular Weight: 259.183 g/mol	logS: -2.83765	SlogP: 2.8617	Reactive groups: 1

Topological Properties
Globularity: 0.0103538	Sterimol/B1: 2.57614	Sterimol/B2: 2.69183	Sterimol/B3: 3.31547
Sterimol/B4: 6.4898	Sterimol/L: 13.5389

Surface and Volume Properties
Accessible surface: 437.281	Positive charged surface: 169.106	Negative charged surface: 268.175	Volume: 203.125
Hydrophobic surface: 196.305	Hydrophilic surface: 240.976

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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