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MMsINC code: MMs01436044

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ncccc1C(OCC(=O)NCCCc1ccccc1)=O

InChI:

InChI=1/C17H17ClN2O3/c18-16-14(9-5-11-20-16)17(22)23-12-15(21)19-10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5841 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -3.75773	SlogP: 2.64077	Reactive groups: 0

Topological Properties
Globularity: 0.026275	Sterimol/B1: 3.61709	Sterimol/B2: 3.61972	Sterimol/B3: 4.32029
Sterimol/B4: 4.71216	Sterimol/L: 20.9338

Surface and Volume Properties
Accessible surface: 612.051	Positive charged surface: 360.883	Negative charged surface: 251.168	Volume: 308.25
Hydrophobic surface: 507.672	Hydrophilic surface: 104.379

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.