MMsINC Database Search


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MMsINC code: MMs00445499

Type: Neutral
Formula: C₁₆H₁₆F₃NO

SMILES:

FC(F)(F)c1ccc(OC(CCN)c2ccccc2)cc1

InChI:

InChI=1/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3812 kcal/mol

Physical Properties
Molecular Weight: 295.304 g/mol	logS: -4.15284	SlogP: 4.5813	Reactive groups: 0

Topological Properties
Globularity: 0.132502	Sterimol/B1: 2.25556	Sterimol/B2: 3.52217	Sterimol/B3: 3.9026
Sterimol/B4: 7.09827	Sterimol/L: 14.9333

Surface and Volume Properties
Accessible surface: 511.797	Positive charged surface: 262.525	Negative charged surface: 249.272	Volume: 269.5
Hydrophobic surface: 341.946	Hydrophilic surface: 169.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00445500
AURORAFEINCHEMIE-ZINC00004531