MMsINC Database Search


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MMsINC code: MMs00774892

Type: Ionized
Formula: C₁₆H₁₈BrFNO+

SMILES:

Brc1cc(C[NH2+]Cc2ccc(F)cc2)c(OCC)cc1

InChI:

InChI=1/C16H17BrFNO/c1-2-20-16-8-5-14(17)9-13(16)11-19-10-12-3-6-15(18)7-4-12/h3-9,19H,2,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5856 kcal/mol

Physical Properties
Molecular Weight: 339.228 g/mol	logS: -4.63185	SlogP: 3.7833	Reactive groups: 0

Topological Properties
Globularity: 0.0957109	Sterimol/B1: 2.56938	Sterimol/B2: 3.1501	Sterimol/B3: 3.94128
Sterimol/B4: 7.69077	Sterimol/L: 15.6404

Surface and Volume Properties
Accessible surface: 544.073	Positive charged surface: 293.854	Negative charged surface: 250.219	Volume: 296.875
Hydrophobic surface: 502.011	Hydrophilic surface: 42.062

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:

MMs00774891
CHEMBRIDGE-ZINC04657567