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MMsINC code: MMs01830047

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)Nc1c2cc(OC)ccc2[nH]c1C(OCC)=O

InChI:

InChI=1/C19H17ClN2O4/c1-3-26-19(24)17-16(14-10-13(25-2)8-9-15(14)21-17)22-18(23)11-4-6-12(20)7-5-11/h4-10,21H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5284 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -5.2913	SlogP: 4.2589	Reactive groups: 0

Topological Properties
Globularity: 0.0244815	Sterimol/B1: 2.59315	Sterimol/B2: 2.77626	Sterimol/B3: 4.54616
Sterimol/B4: 11.3033	Sterimol/L: 16.2659

Surface and Volume Properties
Accessible surface: 625.954	Positive charged surface: 367.378	Negative charged surface: 254.21	Volume: 331.625
Hydrophobic surface: 510.62	Hydrophilic surface: 115.334

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.