MMsINC Database Search


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MMsINC code: MMs00074659

Type: Neutral
Formula: C₁₈H₁₆F₃NO

SMILES:

FC(F)(F)c1ccccc1C1CC(=O)Nc2c1cc(C)c(c2)C

InChI:

InChI=1/C18H16F3NO/c1-10-7-14-13(9-17(23)22-16(14)8-11(10)2)12-5-3-4-6-15(12)18(19,20)21/h3-8,13H,9H2,1-2H3,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5864 kcal/mol

Physical Properties
Molecular Weight: 319.326 g/mol	logS: -5.29961	SlogP: 5.10784	Reactive groups: 0

Topological Properties
Globularity: 0.222653	Sterimol/B1: 2.38081	Sterimol/B2: 4.32411	Sterimol/B3: 4.53085
Sterimol/B4: 7.5958	Sterimol/L: 12.3759

Surface and Volume Properties
Accessible surface: 499.433	Positive charged surface: 243.924	Negative charged surface: 255.508	Volume: 282.875
Hydrophobic surface: 359.963	Hydrophilic surface: 139.47

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.