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MMsINC code: MMs00723036

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.862 kcal/mol

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

Topological Properties
Globularity: 0.0483503	Sterimol/B1: 3.37664	Sterimol/B2: 4.01665	Sterimol/B3: 4.11684
Sterimol/B4: 6.15977	Sterimol/L: 20.9374

Surface and Volume Properties
Accessible surface: 667.518	Positive charged surface: 348.986	Negative charged surface: 318.531	Volume: 367
Hydrophobic surface: 517.187	Hydrophilic surface: 150.331

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

MMs00723037
CHEMBRIDGE-ZINC02836774