MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00583415

Type: Neutral
Formula: C₁₃H₁₆BrNO

SMILES:

Brc1ccc(cc1)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C13H16BrNO/c1-10-3-2-8-15(9-10)13(16)11-4-6-12(14)7-5-11/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6775 kcal/mol

Physical Properties
Molecular Weight: 282.181 g/mol	logS: -3.47133	SlogP: 3.3212	Reactive groups: 0

Topological Properties
Globularity: 0.121463	Sterimol/B1: 1.969	Sterimol/B2: 2.60037	Sterimol/B3: 3.73794
Sterimol/B4: 7.03711	Sterimol/L: 13.3082

Surface and Volume Properties
Accessible surface: 465.026	Positive charged surface: 256.128	Negative charged surface: 208.898	Volume: 243.625
Hydrophobic surface: 410.125	Hydrophilic surface: 54.901

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

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:

Ions/Tautomers related molecules: no related molecules available.