MMsINC Database Search


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MMsINC code: MMs01531694

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₃

SMILES:

FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H15F3N2O3/c19-18(20,21)17(26)13(15(24)12-9-5-2-6-10-12)14(22-16(25)23-17)11-7-3-1-4-8-11/h1-10,13-14,26H,(H2,22,23,25)/t13-,14+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5 kcal/mol

Physical Properties
Molecular Weight: 364.323 g/mol	logS: -4.31321	SlogP: 3.3059	Reactive groups: 0

Topological Properties
Globularity: 0.157893	Sterimol/B1: 3.27867	Sterimol/B2: 4.1772	Sterimol/B3: 4.3592
Sterimol/B4: 6.95479	Sterimol/L: 14.2605

Surface and Volume Properties
Accessible surface: 525.151	Positive charged surface: 248.084	Negative charged surface: 277.067	Volume: 301.625
Hydrophobic surface: 336.599	Hydrophilic surface: 188.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.