MMsINC Database Search


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MMsINC code: MMs02329031

Type: Neutral
Formula: C₂₂H₁₉Cl₃O₃

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCOCCOc1ccccc1-c1ccccc1

InChI:

InChI=1/C22H19Cl3O3/c23-17-14-19(24)22(20(25)15-17)28-13-11-26-10-12-27-21-9-5-4-8-18(21)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.224 kcal/mol

Physical Properties
Molecular Weight: 437.75 g/mol	logS: -8.05187	SlogP: 6.7882	Reactive groups: 0

Topological Properties
Globularity: 0.166991	Sterimol/B1: 2.38982	Sterimol/B2: 3.20137	Sterimol/B3: 6.14452
Sterimol/B4: 8.3825	Sterimol/L: 16.9683

Surface and Volume Properties
Accessible surface: 683.685	Positive charged surface: 333.79	Negative charged surface: 345.108	Volume: 391.25
Hydrophobic surface: 678.455	Hydrophilic surface: 5.2299999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.