MMsINC Database Search


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MMsINC code: MMs01505670

Type: Neutral
Formula: C₁₇H₁₆F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H16F3NO/c1-12-5-7-13(8-6-12)11-21-16(22)10-14-3-2-4-15(9-14)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9627 kcal/mol

Physical Properties
Molecular Weight: 307.315 g/mol	logS: -4.89085	SlogP: 4.45059	Reactive groups: 0

Topological Properties
Globularity: 0.0333335	Sterimol/B1: 2.62328	Sterimol/B2: 3.8387	Sterimol/B3: 3.86753
Sterimol/B4: 4.54297	Sterimol/L: 17.8494

Surface and Volume Properties
Accessible surface: 561.627	Positive charged surface: 284.222	Negative charged surface: 277.405	Volume: 281.25
Hydrophobic surface: 411.648	Hydrophilic surface: 149.979

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