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MMsINC code: MMs00676860

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C22H17ClN2O4/c23-16-9-5-14(6-10-16)13-20(26)25-19-4-2-1-3-18(19)21(27)24-17-11-7-15(8-12-17)22(28)29/h1-12H,13H2,(H,24,27)(H,25,26)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.311 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -6.09002	SlogP: 4.47167	Reactive groups: 0

Topological Properties
Globularity: 0.0351717	Sterimol/B1: 2.4813	Sterimol/B2: 3.46602	Sterimol/B3: 4.04185
Sterimol/B4: 10.3817	Sterimol/L: 20.0445

Surface and Volume Properties
Accessible surface: 672.405	Positive charged surface: 347.096	Negative charged surface: 325.309	Volume: 367.125
Hydrophobic surface: 523.158	Hydrophilic surface: 149.247

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00676861
CHEMBRIDGE-ZINC01163631