MMsINC Database Search


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MMsINC code: MMs00746409

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₃

SMILES:

Clc1c(OCCCCOc2ccc(OCC)cc2)cccc1Cl

InChI:

InChI=1/C18H20Cl2O3/c1-2-21-14-8-10-15(11-9-14)22-12-3-4-13-23-17-7-5-6-16(19)18(17)20/h5-11H,2-4,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8741 kcal/mol

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

Topological Properties
Globularity: 0.00709146	Sterimol/B1: 2.37436	Sterimol/B2: 2.37905	Sterimol/B3: 4.15028
Sterimol/B4: 5.91526	Sterimol/L: 21.7021

Surface and Volume Properties
Accessible surface: 652.956	Positive charged surface: 370.793	Negative charged surface: 282.163	Volume: 331.875
Hydrophobic surface: 614.432	Hydrophilic surface: 38.524

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.