MMsINC Database Search


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MMsINC code: MMs01637158

Type: Neutral
Formula: C₁₇H₁₃F₃O

SMILES:

FC(F)(F)c1ccccc1\C=C\C(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H13F3O/c1-12-6-8-14(9-7-12)16(21)11-10-13-4-2-3-5-15(13)17(18,19)20/h2-11H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2906 kcal/mol

Physical Properties
Molecular Weight: 290.284 g/mol	logS: -5.49398	SlogP: 5.22142	Reactive groups: 1

Topological Properties
Globularity: 0.00745319	Sterimol/B1: 2.63792	Sterimol/B2: 2.6386	Sterimol/B3: 4.07357
Sterimol/B4: 5.02301	Sterimol/L: 15.9259

Surface and Volume Properties
Accessible surface: 507.266	Positive charged surface: 206.748	Negative charged surface: 300.519	Volume: 266
Hydrophobic surface: 381.424	Hydrophilic surface: 125.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.