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MMsINC code: MMs01402127

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1

InChI:

InChI=1/C18H17ClN2O3/c19-12-5-9-14(10-6-12)24-11-17(22)21-16-4-2-1-3-15(16)18(23)20-13-7-8-13/h1-6,9-10,13H,7-8,11H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3294 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -4.86449	SlogP: 3.2497	Reactive groups: 0

Topological Properties
Globularity: 0.0187609	Sterimol/B1: 2.63645	Sterimol/B2: 2.9974	Sterimol/B3: 3.15367
Sterimol/B4: 8.53493	Sterimol/L: 18.3084

Surface and Volume Properties
Accessible surface: 615.513	Positive charged surface: 327.13	Negative charged surface: 288.383	Volume: 317.125
Hydrophobic surface: 495.54	Hydrophilic surface: 119.973

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.