MMsINC Database Search


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MMsINC code: MMs02235594

Type: Neutral
Formula: C₁₃H₁₁BrNO+

SMILES:

Brc1[n+](cccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C13H11BrNO/c14-13-8-4-5-9-15(13)10-12(16)11-6-2-1-3-7-11/h1-9H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0662 kcal/mol

Physical Properties
Molecular Weight: 277.141 g/mol	logS: -3.49726	SlogP: 2.8859	Reactive groups: 0

Topological Properties
Globularity: 0.0878666	Sterimol/B1: 3.33629	Sterimol/B2: 3.38071	Sterimol/B3: 3.64474
Sterimol/B4: 4.65377	Sterimol/L: 14.2131

Surface and Volume Properties
Accessible surface: 447.115	Positive charged surface: 214.558	Negative charged surface: 232.557	Volume: 230
Hydrophobic surface: 404.214	Hydrophilic surface: 42.901

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

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Ions/Tautomers related molecules: no related molecules available.