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MMsINC code: MMs02069922

Type: Neutral
Formula: C₂₂H₂₆ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)c1ccc(OCC(O)CN2CCC(CC2)C)cc1

InChI:

InChI=1/C22H26ClNO3/c1-16-10-12-24(13-11-16)14-20(25)15-27-21-8-4-18(5-9-21)22(26)17-2-6-19(23)7-3-17/h2-9,16,20,25H,10-15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.914 kcal/mol

Physical Properties
Molecular Weight: 387.907 g/mol	logS: -5.20708	SlogP: 4.0426	Reactive groups: 0

Topological Properties
Globularity: 0.0208571	Sterimol/B1: 3.02463	Sterimol/B2: 3.67742	Sterimol/B3: 3.90134
Sterimol/B4: 5.53769	Sterimol/L: 22.56

Surface and Volume Properties
Accessible surface: 685.28	Positive charged surface: 420.214	Negative charged surface: 265.066	Volume: 378.5
Hydrophobic surface: 582.72	Hydrophilic surface: 102.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02069923
IFLAB-ZINC05043778