MMsINC Database Search


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MMsINC code: MMs00745283

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCCCOc1ccc(OC)cc1)C

InChI:

InChI=1/C17H18Cl2O3/c1-12-10-15(18)17(16(19)11-12)22-9-3-8-21-14-6-4-13(20-2)5-7-14/h4-7,10-11H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5771 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.47463	SlogP: 5.15832	Reactive groups: 0

Topological Properties
Globularity: 0.0370532	Sterimol/B1: 2.6932	Sterimol/B2: 4.74981	Sterimol/B3: 4.75054
Sterimol/B4: 5.81744	Sterimol/L: 19.5438

Surface and Volume Properties
Accessible surface: 604.886	Positive charged surface: 342.94	Negative charged surface: 261.946	Volume: 313.25
Hydrophobic surface: 583.773	Hydrophilic surface: 21.113

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.