MMsINC Database Search


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MMsINC code: MMs00746308

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCCOc1ccccc1OCC

InChI:

InChI=1/C16H16Cl2O3/c1-2-19-14-5-3-4-6-15(14)20-9-10-21-16-11-12(17)7-8-13(16)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)=82.22 kcal/mol

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

Topological Properties
Globularity: 0.0666882	Sterimol/B1: 2.26745	Sterimol/B2: 3.68467	Sterimol/B3: 5.35344
Sterimol/B4: 8.72453	Sterimol/L: 15.6275

Surface and Volume Properties
Accessible surface: 594.727	Positive charged surface: 314.797	Negative charged surface: 279.93	Volume: 294.125
Hydrophobic surface: 561.476	Hydrophilic surface: 33.251

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.