MMsINC Database Search


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MMsINC code: MMs03014425

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C(OC(C(=O)N)C)=O)ccc1

InChI:

InChI=1/C17H15F3N2O3/c1-10(15(21)23)25-16(24)13-7-2-3-8-14(13)22-12-6-4-5-11(9-12)17(18,19)20/h2-10,22H,1H3,(H2,21,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.668 kcal/mol

Physical Properties
Molecular Weight: 352.312 g/mol	logS: -5.04925	SlogP: 3.7911	Reactive groups: 0

Topological Properties
Globularity: 0.170118	Sterimol/B1: 2.28714	Sterimol/B2: 3.53061	Sterimol/B3: 5.98921
Sterimol/B4: 8.34185	Sterimol/L: 13.148

Surface and Volume Properties
Accessible surface: 573.719	Positive charged surface: 291.123	Negative charged surface: 282.595	Volume: 299.125
Hydrophobic surface: 316.325	Hydrophilic surface: 257.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.