MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00745648

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1ccccc1OCCCOc1ccccc1OCC

InChI:

InChI=1/C17H19ClO3/c1-2-19-16-10-5-6-11-17(16)21-13-7-12-20-15-9-4-3-8-14(15)18/h3-6,8-11H,2,7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.302 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -4.59363	SlogP: 4.5866	Reactive groups: 0

Topological Properties
Globularity: 0.00925035	Sterimol/B1: 2.34924	Sterimol/B2: 2.37852	Sterimol/B3: 2.37914
Sterimol/B4: 8.58543	Sterimol/L: 17.7348

Surface and Volume Properties
Accessible surface: 600.504	Positive charged surface: 359.734	Negative charged surface: 240.769	Volume: 296.875
Hydrophobic surface: 564.311	Hydrophilic surface: 36.193

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.