MMsINC Database Search


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MMsINC code: MMs01753124

Type: Neutral
Formula: C₁₂H₁₂F₆N₂O₂

SMILES:

FC(F)(F)C(NC(=O)Nc1ccccc1O)(CC)C(F)(F)F

InChI:

InChI=1/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-5-3-4-6-8(7)21/h3-6,21H,2H2,1H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8349 kcal/mol

Physical Properties
Molecular Weight: 330.228 g/mol	logS: -3.7612	SlogP: 4.6269	Reactive groups: 0

Topological Properties
Globularity: 0.108892	Sterimol/B1: 2.22912	Sterimol/B2: 2.56201	Sterimol/B3: 4.96733
Sterimol/B4: 6.02166	Sterimol/L: 13.5804

Surface and Volume Properties
Accessible surface: 469.954	Positive charged surface: 211.014	Negative charged surface: 258.94	Volume: 242.375
Hydrophobic surface: 220.362	Hydrophilic surface: 249.592

Pharmacophoric Properties
Hydrogen bond donors: 3	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.