MMsINC Database Search


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MMsINC code: MMs00714478

Type: Ionized
Formula: C₁₆H₁₈BrFNO+

SMILES:

Brc1cc(ccc1OC)C[NH2+]CCc1cc(F)ccc1

InChI:

InChI=1/C16H17BrFNO/c1-20-16-6-5-13(10-15(16)17)11-19-8-7-12-3-2-4-14(18)9-12/h2-6,9-10,19H,7-8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3629 kcal/mol

Physical Properties
Molecular Weight: 339.228 g/mol	logS: -4.36611	SlogP: 3.16927	Reactive groups: 0

Topological Properties
Globularity: 0.0303148	Sterimol/B1: 2.39195	Sterimol/B2: 3.17873	Sterimol/B3: 3.91458
Sterimol/B4: 5.99593	Sterimol/L: 18.7032

Surface and Volume Properties
Accessible surface: 578.809	Positive charged surface: 339.293	Negative charged surface: 239.516	Volume: 296
Hydrophobic surface: 545.383	Hydrophilic surface: 33.426

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00714477
CHEMBRIDGE-ZINC02738473