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MMsINC code: MMs00873884

Type: Ionized
Formula: C₁₃H₂₁BrNO₄+

SMILES:

Brc1ccc(OCC(O)C[NH+](CCO)CCO)cc1

InChI:

InChI=1/C13H20BrNO4/c14-11-1-3-13(4-2-11)19-10-12(18)9-15(5-7-16)6-8-17/h1-4,12,16-18H,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)=61.9022 kcal/mol

Physical Properties
Molecular Weight: 335.218 g/mol	logS: -1.79153	SlogP: -0.9417	Reactive groups: 0

Topological Properties
Globularity: 0.0771106	Sterimol/B1: 2.71338	Sterimol/B2: 3.06265	Sterimol/B3: 4.2234
Sterimol/B4: 5.72695	Sterimol/L: 16.8395

Surface and Volume Properties
Accessible surface: 552.785	Positive charged surface: 378.456	Negative charged surface: 174.33	Volume: 288.25
Hydrophobic surface: 431.107	Hydrophilic surface: 121.678

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs00873883
CHEMDIV-ZINC02327118