MMsINC Database Search


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MMsINC code: MMs00745200

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCCCCOc1ccccc1OCC

InChI:

InChI=1/C18H20Cl2O3/c1-2-21-16-7-3-4-8-17(16)22-11-5-6-12-23-18-13-14(19)9-10-15(18)20/h3-4,7-10,13H,2,5-6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9623 kcal/mol

Physical Properties
Molecular Weight: 355.261 g/mol	logS: -5.52969	SlogP: 5.6301	Reactive groups: 0

Topological Properties
Globularity: 0.00909497	Sterimol/B1: 2.14289	Sterimol/B2: 2.37759	Sterimol/B3: 2.38035
Sterimol/B4: 8.88422	Sterimol/L: 18.2202

Surface and Volume Properties
Accessible surface: 654.251	Positive charged surface: 365.092	Negative charged surface: 289.159	Volume: 330.5
Hydrophobic surface: 617.724	Hydrophilic surface: 36.527

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.