MMsINC Database Search


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MMsINC code: MMs02411278

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/h1-6,17H/b11-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2302 kcal/mol

Physical Properties
Molecular Weight: 256.179 g/mol	logS: -4.39801	SlogP: 4.0396	Reactive groups: 1

Topological Properties
Globularity: 0.00905	Sterimol/B1: 2.4645	Sterimol/B2: 2.63627	Sterimol/B3: 2.63985
Sterimol/B4: 5.4087	Sterimol/L: 13.9187

Surface and Volume Properties
Accessible surface: 424.709	Positive charged surface: 148.575	Negative charged surface: 270.291	Volume: 202.5
Hydrophobic surface: 241.4	Hydrophilic surface: 183.309

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