MMsINC Database Search


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MMsINC code: MMs01242918

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃

SMILES:

Clc1ccc(OCCOCCOc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H16Cl2O3/c17-13-1-5-15(6-2-13)20-11-9-19-10-12-21-16-7-3-14(18)4-8-16/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4322 kcal/mol

Physical Properties
Molecular Weight: 327.207 g/mol	logS: -4.8912	SlogP: 4.4678	Reactive groups: 0

Topological Properties
Globularity: 0.0905737	Sterimol/B1: 2.43906	Sterimol/B2: 4.20966	Sterimol/B3: 5.33415
Sterimol/B4: 5.42157	Sterimol/L: 18.3203

Surface and Volume Properties
Accessible surface: 608.035	Positive charged surface: 323.36	Negative charged surface: 284.676	Volume: 299
Hydrophobic surface: 593.708	Hydrophilic surface: 14.327

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.