MMsINC Database Search


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MMsINC code: MMs00745276

Type: Neutral
Formula: C₁₈H₁₉Cl₃O₄

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCOCCOc1ccccc1OCC

InChI:

InChI=1/C18H19Cl3O4/c1-2-23-16-5-3-4-6-17(16)24-9-7-22-8-10-25-18-14(20)11-13(19)12-15(18)21/h3-6,11-12H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8066 kcal/mol

Physical Properties
Molecular Weight: 405.705 g/mol	logS: -6.00308	SlogP: 5.5199	Reactive groups: 0

Topological Properties
Globularity: 0.138984	Sterimol/B1: 2.41063	Sterimol/B2: 2.41482	Sterimol/B3: 6.49511
Sterimol/B4: 8.33806	Sterimol/L: 16.9338

Surface and Volume Properties
Accessible surface: 683.446	Positive charged surface: 374.672	Negative charged surface: 308.774	Volume: 355
Hydrophobic surface: 645.977	Hydrophilic surface: 37.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.