MMsINC Database Search


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MMsINC code: MMs02521062

Type: Ionized
Formula: C₁₆H₁₉FNO+

SMILES:

Fc1ccccc1C[NH+](Cc1ccccc1)CCO

InChI:

InChI=1/C16H18FNO/c17-16-9-5-4-8-15(16)13-18(10-11-19)12-14-6-2-1-3-7-14/h1-9,19H,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7762 kcal/mol

Physical Properties
Molecular Weight: 260.332 g/mol	logS: -3.09228	SlogP: 1.9359	Reactive groups: 0

Topological Properties
Globularity: 0.205689	Sterimol/B1: 2.4561	Sterimol/B2: 3.67738	Sterimol/B3: 4.47696
Sterimol/B4: 6.59483	Sterimol/L: 13.2956

Surface and Volume Properties
Accessible surface: 490.056	Positive charged surface: 328.379	Negative charged surface: 161.677	Volume: 269.75
Hydrophobic surface: 441.211	Hydrophilic surface: 48.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02521061
NIH-ZINC00278773