MMsINC Database Search


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MMsINC code: MMs00745802

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₄

SMILES:

Clc1ccc(Cl)cc1OCCOCCOc1ccccc1OCC

InChI:

InChI=1/C18H20Cl2O4/c1-2-22-16-5-3-4-6-17(16)23-11-9-21-10-12-24-18-13-14(19)7-8-15(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)=95.4349 kcal/mol

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

Topological Properties
Globularity: 0.154889	Sterimol/B1: 2.41382	Sterimol/B2: 3.56248	Sterimol/B3: 5.65063
Sterimol/B4: 8.42637	Sterimol/L: 15.976

Surface and Volume Properties
Accessible surface: 677.777	Positive charged surface: 396.857	Negative charged surface: 280.92	Volume: 339.25
Hydrophobic surface: 640.997	Hydrophilic surface: 36.78

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.