MMsINC Database Search


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MMsINC code: MMs00747125

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1ccc(OCCOc2ccccc2OCC)cc1C

InChI:

InChI=1/C17H19ClO3/c1-3-19-16-6-4-5-7-17(16)21-11-10-20-14-8-9-15(18)13(2)12-14/h4-9,12H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1474 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -4.55233	SlogP: 4.50492	Reactive groups: 0

Topological Properties
Globularity: 0.0728501	Sterimol/B1: 2.33844	Sterimol/B2: 2.85756	Sterimol/B3: 4.9071
Sterimol/B4: 8.41225	Sterimol/L: 16.9102

Surface and Volume Properties
Accessible surface: 596.002	Positive charged surface: 360.346	Negative charged surface: 235.656	Volume: 299.5
Hydrophobic surface: 557.735	Hydrophilic surface: 38.267

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.