MMsINC Database Search


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

MMsINC code: MMs00745653

Type: Neutral
Formula: C₁₇H₁₉ClO₄

SMILES:

Clc1ccccc1OCCOCCOc1cc(OC)ccc1

InChI:

InChI=1/C17H19ClO4/c1-19-14-5-4-6-15(13-14)21-11-9-20-10-12-22-17-8-3-2-7-16(17)18/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4278 kcal/mol

Physical Properties
Molecular Weight: 322.788 g/mol	logS: -4.20729	SlogP: 3.823	Reactive groups: 0

Topological Properties
Globularity: 0.0859264	Sterimol/B1: 2.34533	Sterimol/B2: 2.51427	Sterimol/B3: 5.9023
Sterimol/B4: 7.56596	Sterimol/L: 17.1202

Surface and Volume Properties
Accessible surface: 621.038	Positive charged surface: 403.029	Negative charged surface: 218.009	Volume: 307
Hydrophobic surface: 600.693	Hydrophilic surface: 20.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.