MMsINC Database Search


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MMsINC code: MMs01620900

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)Nc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C18H17F3N2O2/c1-23(2)17(25)13-6-8-15(9-7-13)22-16(24)11-12-4-3-5-14(10-12)18(19,20)21/h3-10H,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.718 kcal/mol

Physical Properties
Molecular Weight: 350.34 g/mol	logS: -4.51303	SlogP: 3.89987	Reactive groups: 0

Topological Properties
Globularity: 0.0542289	Sterimol/B1: 3.42716	Sterimol/B2: 3.47394	Sterimol/B3: 4.10857
Sterimol/B4: 6.37807	Sterimol/L: 16.8676

Surface and Volume Properties
Accessible surface: 594.346	Positive charged surface: 343.523	Negative charged surface: 250.822	Volume: 309.125
Hydrophobic surface: 417.795	Hydrophilic surface: 176.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.