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MMsINC code: MMs01771709

Type: Neutral
Formula: C₁₀H₈F₃NO₂

SMILES:

FC(F)(F)C(=O)\C=C\Nc1ccccc1O

InChI:

InChI=1/C10H8F3NO2/c11-10(12,13)9(16)5-6-14-7-3-1-2-4-8(7)15/h1-6,14-15H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8708 kcal/mol

Physical Properties
Molecular Weight: 231.173 g/mol	logS: -2.5063	SlogP: 2.8691	Reactive groups: 1

Topological Properties
Globularity: 0.0127133	Sterimol/B1: 2.54877	Sterimol/B2: 2.55838	Sterimol/B3: 2.71388
Sterimol/B4: 5.85418	Sterimol/L: 13.6099

Surface and Volume Properties
Accessible surface: 412.665	Positive charged surface: 159.598	Negative charged surface: 253.067	Volume: 184
Hydrophobic surface: 205.123	Hydrophilic surface: 207.542

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

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Ions/Tautomers related molecules

MMs01771710
IBS-ZINC01660412