MMsINC Database Search


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MMsINC code: MMs00745616

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCCOCCOc1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9533 kcal/mol

Physical Properties
Molecular Weight: 371.26 g/mol	logS: -5.26879	SlogP: 4.8665	Reactive groups: 0

Topological Properties
Globularity: 0.062926	Sterimol/B1: 4.20699	Sterimol/B2: 4.49247	Sterimol/B3: 4.70863
Sterimol/B4: 7.04173	Sterimol/L: 19.7595

Surface and Volume Properties
Accessible surface: 682.474	Positive charged surface: 395.726	Negative charged surface: 286.748	Volume: 341.375
Hydrophobic surface: 641.931	Hydrophilic surface: 40.543

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.