MMsINC Database Search


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MMsINC code: MMs01233872

Type: Neutral
Formula: C₁₆H₁₄F₃NO

SMILES:

FC(F)(F)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C16H14F3NO/c17-16(18,19)13-7-9-14(10-8-13)20-15(21)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.674 kcal/mol

Physical Properties
Molecular Weight: 293.288 g/mol	logS: -4.35481	SlogP: 4.58817	Reactive groups: 0

Topological Properties
Globularity: 0.0386962	Sterimol/B1: 2.92563	Sterimol/B2: 3.38025	Sterimol/B3: 3.59994
Sterimol/B4: 3.80304	Sterimol/L: 17.5702

Surface and Volume Properties
Accessible surface: 523.502	Positive charged surface: 251.321	Negative charged surface: 272.18	Volume: 262.625
Hydrophobic surface: 377.79	Hydrophilic surface: 145.712

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.