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MMsINC code: MMs01431834

Type: Ionized
Formula: C₁₉H₂₄ClN₂O₄+

SMILES:

Clc1ccc(OCC[NH+](CC(=O)Nc2cc(OC)c(OC)cc2)C)cc1

InChI:

InChI=1/C19H23ClN2O4/c1-22(10-11-26-16-7-4-14(20)5-8-16)13-19(23)21-15-6-9-17(24-2)18(12-15)25-3/h4-9,12H,10-11,13H2,1-3H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5392 kcal/mol

Physical Properties
Molecular Weight: 379.864 g/mol	logS: -4.14024	SlogP: 1.8894	Reactive groups: 0

Topological Properties
Globularity: 0.026759	Sterimol/B1: 1.969	Sterimol/B2: 3.24301	Sterimol/B3: 4.7179
Sterimol/B4: 7.16679	Sterimol/L: 20.067

Surface and Volume Properties
Accessible surface: 684.524	Positive charged surface: 479.133	Negative charged surface: 205.391	Volume: 364.5
Hydrophobic surface: 599.388	Hydrophilic surface: 85.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01431833
ENAMINE-ZINC03420795