MMsINC Database Search


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MMsINC code: MMs01659559

Type: Neutral
Formula: C₁₈H₁₈F₃NO

SMILES:

FC(F)(F)c1ccccc1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H18F3NO/c1-13(11-12-14-7-3-2-4-8-14)22-17(23)15-9-5-6-10-16(15)18(19,20)21/h2-10,13H,11-12H2,1H3,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7854 kcal/mol

Physical Properties
Molecular Weight: 321.342 g/mol	logS: -4.94591	SlogP: 4.76797	Reactive groups: 0

Topological Properties
Globularity: 0.0788831	Sterimol/B1: 2.29509	Sterimol/B2: 2.43126	Sterimol/B3: 5.41665
Sterimol/B4: 7.63829	Sterimol/L: 15.9497

Surface and Volume Properties
Accessible surface: 555.009	Positive charged surface: 279.656	Negative charged surface: 275.353	Volume: 299.875
Hydrophobic surface: 432.672	Hydrophilic surface: 122.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.