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MMsINC code: MMs00778264

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCOc1ccccc1OCC

InChI:

InChI=1/C16H16Cl2O3/c1-2-19-15-5-3-4-6-16(15)21-10-9-20-14-8-7-12(17)11-13(14)18/h3-8,11H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9018 kcal/mol

Physical Properties
Molecular Weight: 327.207 g/mol	logS: -5.12615	SlogP: 4.8499	Reactive groups: 0

Topological Properties
Globularity: 0.0622695	Sterimol/B1: 2.27458	Sterimol/B2: 2.68535	Sterimol/B3: 5.30267
Sterimol/B4: 8.71699	Sterimol/L: 16.7828

Surface and Volume Properties
Accessible surface: 589.821	Positive charged surface: 313.093	Negative charged surface: 276.728	Volume: 297.75
Hydrophobic surface: 556.343	Hydrophilic surface: 33.478

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.