MMsINC Database Search


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MMsINC code: MMs02411280

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)=73.4993 kcal/mol

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

Topological Properties
Globularity: 0.0147172	Sterimol/B1: 2.27371	Sterimol/B2: 2.55985	Sterimol/B3: 2.90891
Sterimol/B4: 6.92557	Sterimol/L: 12.8507

Surface and Volume Properties
Accessible surface: 410.987	Positive charged surface: 139.904	Negative charged surface: 266.186	Volume: 200.375
Hydrophobic surface: 228.527	Hydrophilic surface: 182.46

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