MMsINC Database Search


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MMsINC code: MMs02542662

Type: Ionized
Formula: C₁₂H₁₇BrNO+

SMILES:

Brc1ccc(OCC[NH+]2CCCC2)cc1

InChI:

InChI=1/C12H16BrNO/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1924 kcal/mol

Physical Properties
Molecular Weight: 271.178 g/mol	logS: -2.95153	SlogP: 1.5066	Reactive groups: 0

Topological Properties
Globularity: 0.101266	Sterimol/B1: 2.71434	Sterimol/B2: 2.72804	Sterimol/B3: 4.44218
Sterimol/B4: 4.91654	Sterimol/L: 15.2531

Surface and Volume Properties
Accessible surface: 473.61	Positive charged surface: 298.4	Negative charged surface: 175.21	Volume: 239.25
Hydrophobic surface: 446.123	Hydrophilic surface: 27.487

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:

MMs02542661
OAKWOOD-ZINC00056522