MMsINC Database Search


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MMsINC code: MMs00745861

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C)c1OCCCOc1ccccc1OCC

InChI:

InChI=1/C18H20Cl2O3/c1-3-21-16-7-4-5-8-17(16)22-9-6-10-23-18-13(2)11-14(19)12-15(18)20/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1668 kcal/mol

Physical Properties
Molecular Weight: 355.261 g/mol	logS: -5.48839	SlogP: 5.54842	Reactive groups: 0

Topological Properties
Globularity: 0.0622635	Sterimol/B1: 1.969	Sterimol/B2: 4.58011	Sterimol/B3: 4.93342
Sterimol/B4: 8.56184	Sterimol/L: 18.9183

Surface and Volume Properties
Accessible surface: 636.168	Positive charged surface: 348.562	Negative charged surface: 287.606	Volume: 329.5
Hydrophobic surface: 596.552	Hydrophilic surface: 39.616

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.