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MMsINC code: MMs00967603

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₄

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CCC)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C22H23ClN2O4/c1-3-11-25(15-6-8-16(9-7-15)29-4-2)20(26)13-18-17-12-14(23)5-10-19(17)24-21(18)22(27)28/h5-10,12,24H,3-4,11,13H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8346 kcal/mol

Physical Properties
Molecular Weight: 414.889 g/mol	logS: -5.36343	SlogP: 4.90387	Reactive groups: 0

Topological Properties
Globularity: 0.160445	Sterimol/B1: 2.39648	Sterimol/B2: 4.0755	Sterimol/B3: 7.035
Sterimol/B4: 10.1133	Sterimol/L: 17.3109

Surface and Volume Properties
Accessible surface: 698.772	Positive charged surface: 403.299	Negative charged surface: 291.393	Volume: 386.625
Hydrophobic surface: 521.657	Hydrophilic surface: 177.115

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00967604
CHEMDIV-ZINC04920606