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MMsINC code: MMs01481104

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CCNC(=O)COC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H20ClNO3/c23-19-10-8-16(9-11-19)12-13-24-21(25)15-27-22(26)14-18-6-3-5-17-4-1-2-7-20(17)18/h1-11H,12-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7785 kcal/mol

Physical Properties
Molecular Weight: 381.859 g/mol	logS: -6.44219	SlogP: 3.93774	Reactive groups: 1

Topological Properties
Globularity: 0.0239533	Sterimol/B1: 2.53907	Sterimol/B2: 3.00211	Sterimol/B3: 3.80414
Sterimol/B4: 7.22829	Sterimol/L: 22.1645

Surface and Volume Properties
Accessible surface: 689.408	Positive charged surface: 369.712	Negative charged surface: 310.853	Volume: 360.875
Hydrophobic surface: 603.235	Hydrophilic surface: 86.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.