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MMsINC code: MMs03118833

Type: Neutral
Formula: C₁₅H₁₃F₃O₃

SMILES:

FC(F)(F)C(=O)C1CCC\C(=C/c2cc(O)ccc2)\C1=O

InChI:

InChI=1/C15H13F3O3/c16-15(17,18)14(21)12-6-2-4-10(13(12)20)7-9-3-1-5-11(19)8-9/h1,3,5,7-8,12,19H,2,4,6H2/b10-7+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8613 kcal/mol

Physical Properties
Molecular Weight: 298.26 g/mol	logS: -3.76182	SlogP: 3.6961	Reactive groups: 1

Topological Properties
Globularity: 0.0673639	Sterimol/B1: 2.48781	Sterimol/B2: 3.32326	Sterimol/B3: 4.527
Sterimol/B4: 4.96367	Sterimol/L: 14.9392

Surface and Volume Properties
Accessible surface: 477.636	Positive charged surface: 229.092	Negative charged surface: 248.544	Volume: 248.875
Hydrophobic surface: 271.006	Hydrophilic surface: 206.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03118834
PUBCHEM-ZINC04397255