MMsINC Database Search


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MMsINC code: MMs00746361

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₄

SMILES:

Clc1cc(cc(Cl)c1OCCOCCOc1ccccc1OC)C

InChI:

InChI=1/C18H20Cl2O4/c1-13-11-14(19)18(15(20)12-13)24-10-8-22-7-9-23-17-6-4-3-5-16(17)21-2/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.351 kcal/mol

Physical Properties
Molecular Weight: 371.26 g/mol	logS: -5.4155	SlogP: 4.78482	Reactive groups: 0

Topological Properties
Globularity: 0.0876065	Sterimol/B1: 2.45145	Sterimol/B2: 4.01321	Sterimol/B3: 5.27015
Sterimol/B4: 7.50888	Sterimol/L: 17.3268

Surface and Volume Properties
Accessible surface: 652.799	Positive charged surface: 407.197	Negative charged surface: 245.601	Volume: 339.5
Hydrophobic surface: 635.598	Hydrophilic surface: 17.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.