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MMsINC code: MMs03413949

Type: Ionized
Formula: C₁₅H₂₃ClNO₂+

SMILES:

Clc1ccccc1OCC1(COC1)C[NH+](CC)CC

InChI:

InChI=1/C15H22ClNO2/c1-3-17(4-2)9-15(10-18-11-15)12-19-14-8-6-5-7-13(14)16/h5-8H,3-4,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6993 kcal/mol

Physical Properties
Molecular Weight: 284.807 g/mol	logS: -2.93984	SlogP: 1.6601	Reactive groups: 0

Topological Properties
Globularity: 0.131491	Sterimol/B1: 2.43107	Sterimol/B2: 3.35271	Sterimol/B3: 4.04698
Sterimol/B4: 8.02868	Sterimol/L: 14.2903

Surface and Volume Properties
Accessible surface: 520.859	Positive charged surface: 299.158	Negative charged surface: 179.801	Volume: 289.375
Hydrophobic surface: 418.21	Hydrophilic surface: 102.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03413948
PUBCHEM-ZINC05846498