MMsINC Database Search


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

MMsINC code: MMs01225747

Type: Neutral
Formula: C₁₃H₁₉BrNO₃+

SMILES:

Brc1ccc(OCC(O)C[NH+]2CCOCC2)cc1

InChI:

InChI=1/C13H18BrNO3/c14-11-1-3-13(4-2-11)18-10-12(16)9-15-5-7-17-8-6-15/h1-4,12,16H,5-10H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0932 kcal/mol

Physical Properties
Molecular Weight: 317.203 g/mol	logS: -2.48809	SlogP: 0.1039	Reactive groups: 0

Topological Properties
Globularity: 0.0436025	Sterimol/B1: 2.69278	Sterimol/B2: 3.26147	Sterimol/B3: 3.48307
Sterimol/B4: 4.83842	Sterimol/L: 17.4461

Surface and Volume Properties
Accessible surface: 530.157	Positive charged surface: 346.162	Negative charged surface: 183.995	Volume: 270.25
Hydrophobic surface: 463.712	Hydrophilic surface: 66.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01225748
ENAMINE-ZINC00151984