MMsINC Database Search


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

MMsINC code: MMs03814246

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1ccc(OCCCOc2ccccc2OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2704 kcal/mol

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

Topological Properties
Globularity: 0.00912001	Sterimol/B1: 1.969	Sterimol/B2: 2.37757	Sterimol/B3: 2.38004
Sterimol/B4: 8.5697	Sterimol/L: 18.9487

Surface and Volume Properties
Accessible surface: 602.404	Positive charged surface: 356.19	Negative charged surface: 246.214	Volume: 300.25
Hydrophobic surface: 562.116	Hydrophilic surface: 40.288

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.