MMsINC Database Search


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MMsINC code: MMs00520811

Type: Neutral
Formula: C₂₂H₂₆ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCC(CC)CC)=O)c2C)C1

InChI:

InChI=1/C22H26ClNO3/c1-4-14(5-2)12-27-22(26)21-13(3)20-18(24-21)10-15(11-19(20)25)16-8-6-7-9-17(16)23/h6-9,14-15,24H,4-5,10-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7108 kcal/mol

Physical Properties
Molecular Weight: 387.907 g/mol	logS: -5.24625	SlogP: 5.48219	Reactive groups: 0

Topological Properties
Globularity: 0.0472642	Sterimol/B1: 2.82309	Sterimol/B2: 3.1907	Sterimol/B3: 5.553
Sterimol/B4: 7.5788	Sterimol/L: 19.282

Surface and Volume Properties
Accessible surface: 663.68	Positive charged surface: 397.302	Negative charged surface: 266.378	Volume: 376
Hydrophobic surface: 539.728	Hydrophilic surface: 123.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.