MMsINC Database Search


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MMsINC code: MMs02411281

Type: Tautomer
Formula: C₁₂H₇F₃O₃

SMILES:

FC(F)(F)C(=O)\C=C(\O)/c1c2c(oc1)cccc2

InChI:

InChI=1/C12H7F3O3/c13-12(14,15)11(17)5-9(16)8-6-18-10-4-2-1-3-7(8)10/h1-6,16H/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.888 kcal/mol

Physical Properties
Molecular Weight: 256.179 g/mol	logS: -4.39801	SlogP: 3.883	Reactive groups: 1

Topological Properties
Globularity: 0.182966	Sterimol/B1: 2.32394	Sterimol/B2: 2.62676	Sterimol/B3: 4.32945
Sterimol/B4: 6.09698	Sterimol/L: 11.4405

Surface and Volume Properties
Accessible surface: 413.071	Positive charged surface: 161.279	Negative charged surface: 249.297	Volume: 202
Hydrophobic surface: 231.214	Hydrophilic surface: 181.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02411277
NCID-ZINC04877029