MMsINC Database Search


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

MMsINC code: MMs00017297

Type: Neutral
Formula: C₂₂H₂₈O₇

SMILES:

O1CCOCCOc2c(OCCOc3c(OCCOCC1)cccc3)cccc2

InChI:

InChI=1/C22H28O7/c1-3-7-21-19(5-1)26-15-13-24-11-9-23-10-12-25-14-16-27-20-6-2-4-8-22(20)29-18-17-28-21/h1-8H,9-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.684 kcal/mol

Physical Properties
Molecular Weight: 404.459 g/mol	logS: -3.9575	SlogP: 2.9654	Reactive groups: 0

Topological Properties
Globularity: 0.0344535	Sterimol/B1: 2.90078	Sterimol/B2: 3.23637	Sterimol/B3: 3.96226
Sterimol/B4: 9.88747	Sterimol/L: 16.3371

Surface and Volume Properties
Accessible surface: 700.713	Positive charged surface: 535.893	Negative charged surface: 164.82	Volume: 391.25
Hydrophobic surface: 667.781	Hydrophilic surface: 32.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.