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MMsINC code: MMs01431833

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₄

SMILES:

Clc1ccc(OCCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.984 kcal/mol

Physical Properties
Molecular Weight: 378.856 g/mol	logS: -4.16463	SlogP: 3.3065	Reactive groups: 0

Topological Properties
Globularity: 0.0308757	Sterimol/B1: 1.969	Sterimol/B2: 3.14379	Sterimol/B3: 4.63296
Sterimol/B4: 7.31924	Sterimol/L: 20.2368

Surface and Volume Properties
Accessible surface: 678.002	Positive charged surface: 472.114	Negative charged surface: 205.887	Volume: 357.75
Hydrophobic surface: 616.881	Hydrophilic surface: 61.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01431834
ENAMINE-ZINC03420795