MMsINC Database Search


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MMsINC code: MMs00965227

Type: Neutral
Formula: C₂₂H₂₆ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=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)10-16(11-19(20)25)15-6-8-17(23)9-7-15/h6-9,14,16,24H,4-5,10-12H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9807 kcal/mol

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

Topological Properties
Globularity: 0.0448279	Sterimol/B1: 3.09221	Sterimol/B2: 3.72764	Sterimol/B3: 4.24993
Sterimol/B4: 7.64249	Sterimol/L: 20.3392

Surface and Volume Properties
Accessible surface: 664.77	Positive charged surface: 395.882	Negative charged surface: 268.887	Volume: 377.5
Hydrophobic surface: 538.31	Hydrophilic surface: 126.46

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.