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MMsINC code: MMs01328173

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ncc(cc1)C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C16H15ClN2O3/c17-14-7-6-13(10-19-14)16(21)22-11-15(20)18-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0396 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -3.55596	SlogP: 2.25067	Reactive groups: 0

Topological Properties
Globularity: 0.0302756	Sterimol/B1: 3.5186	Sterimol/B2: 3.6171	Sterimol/B3: 3.61959
Sterimol/B4: 4.99646	Sterimol/L: 20.0881

Surface and Volume Properties
Accessible surface: 589.944	Positive charged surface: 323.363	Negative charged surface: 266.581	Volume: 293.625
Hydrophobic surface: 472.882	Hydrophilic surface: 117.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.