MMsINC Database Search


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MMsINC code: MMs02186342

Type: Neutral
Formula: C₁₁H₉F₃O₂

SMILES:

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

InChI:

InChI=1/C11H9F3O2/c1-16-9-5-2-8(3-6-9)4-7-10(15)11(12,13)14/h2-7H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.785 kcal/mol

Physical Properties
Molecular Weight: 230.185 g/mol	logS: -3.32898	SlogP: 3.2597	Reactive groups: 1

Topological Properties
Globularity: 0.0152436	Sterimol/B1: 2.13397	Sterimol/B2: 2.63694	Sterimol/B3: 2.63885
Sterimol/B4: 5.54559	Sterimol/L: 14.5567

Surface and Volume Properties
Accessible surface: 418.898	Positive charged surface: 189.834	Negative charged surface: 229.064	Volume: 195.25
Hydrophobic surface: 262.676	Hydrophilic surface: 156.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.