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MMsINC code: MMs00718338

Type: Ionized
Formula: C₁₈H₂₃BrNO₃+

SMILES:

Brc1ccc(OCC(O)C[NH+](Cc2ccccc2)CCO)cc1

InChI:

InChI=1/C18H22BrNO3/c19-16-6-8-18(9-7-16)23-14-17(22)13-20(10-11-21)12-15-4-2-1-3-5-15/h1-9,17,21-22H,10-14H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.953 kcal/mol

Physical Properties
Molecular Weight: 381.29 g/mol	logS: -3.76197	SlogP: 1.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0633133	Sterimol/B1: 2.48952	Sterimol/B2: 3.84949	Sterimol/B3: 4.147
Sterimol/B4: 6.40512	Sterimol/L: 19.5357

Surface and Volume Properties
Accessible surface: 620.056	Positive charged surface: 379.054	Negative charged surface: 241.001	Volume: 344
Hydrophobic surface: 542.607	Hydrophilic surface: 77.449

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00718337
CHEMBRIDGE-ZINC02818423