MMsINC Database Search


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MMsINC code: MMs00587134

Type: Neutral
Formula: C₁₂H₁₂F₆N₂O₂

SMILES:

FC(F)(F)C(Nc1ccc(O)cc1)(NC(=O)CC)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.319 kcal/mol

Physical Properties
Molecular Weight: 330.228 g/mol	logS: -3.42303	SlogP: 3.991	Reactive groups: 0

Topological Properties
Globularity: 0.275018	Sterimol/B1: 2.48052	Sterimol/B2: 3.23382	Sterimol/B3: 4.20492
Sterimol/B4: 8.68057	Sterimol/L: 11.8448

Surface and Volume Properties
Accessible surface: 467.815	Positive charged surface: 215.639	Negative charged surface: 252.175	Volume: 242.25
Hydrophobic surface: 212.157	Hydrophilic surface: 255.658

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.