MMsINC Database Search


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MMsINC code: MMs00580322

Type: Neutral
Formula: C₁₄H₁₅F₃N₂O₂

SMILES:

FC(F)(F)C(=O)NCCc1c2cc(OC)ccc2[nH]c1C

InChI:

InChI=1/C14H15F3N2O2/c1-8-10(5-6-18-13(20)14(15,16)17)11-7-9(21-2)3-4-12(11)19-8/h3-4,7,19H,5-6H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8637 kcal/mol

Physical Properties
Molecular Weight: 300.28 g/mol	logS: -3.32914	SlogP: 3.12579	Reactive groups: 0

Topological Properties
Globularity: 0.0493644	Sterimol/B1: 2.23665	Sterimol/B2: 2.94875	Sterimol/B3: 3.75939
Sterimol/B4: 8.52335	Sterimol/L: 14.7316

Surface and Volume Properties
Accessible surface: 520.31	Positive charged surface: 284.92	Negative charged surface: 230.395	Volume: 257.875
Hydrophobic surface: 319.7	Hydrophilic surface: 200.61

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: no related molecules available.