MMsINC Database Search


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MMsINC code: MMs00745730

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCCCOc1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0576 kcal/mol

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

Topological Properties
Globularity: 0.00714011	Sterimol/B1: 2.37514	Sterimol/B2: 2.37823	Sterimol/B3: 4.67252
Sterimol/B4: 5.64603	Sterimol/L: 19.2721

Surface and Volume Properties
Accessible surface: 589.838	Positive charged surface: 323.552	Negative charged surface: 266.286	Volume: 296.25
Hydrophobic surface: 571.972	Hydrophilic surface: 17.866

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.