MMsINC Database Search


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MMsINC code: MMs00745893

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCCCOc1ccccc1OC

InChI:

InChI=1/C16H16Cl2O3/c1-19-14-5-2-3-6-15(14)20-9-4-10-21-16-11-12(17)7-8-13(16)18/h2-3,5-8,11H,4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9915 kcal/mol

Physical Properties
Molecular Weight: 327.207 g/mol	logS: -5.00071	SlogP: 4.8499	Reactive groups: 0

Topological Properties
Globularity: 0.00826956	Sterimol/B1: 2.37784	Sterimol/B2: 2.37838	Sterimol/B3: 2.96022
Sterimol/B4: 7.29396	Sterimol/L: 17.1224

Surface and Volume Properties
Accessible surface: 587.78	Positive charged surface: 319.544	Negative charged surface: 268.236	Volume: 295.75
Hydrophobic surface: 571.584	Hydrophilic surface: 16.196

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.