MMsINC Database Search


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

MMsINC code: MMs02272244

Type: Neutral
Formula: C₂₂H₂₈O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\c1ccc(cc1)C(OCC)OCC

InChI:

InChI=1/C22H28O5/c1-6-26-22(27-7-2)18-12-10-16(11-13-18)8-9-17-14-19(23-3)21(25-5)20(15-17)24-4/h8-15,22H,6-7H2,1-5H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.268 kcal/mol

Physical Properties
Molecular Weight: 372.461 g/mol	logS: -5.20419	SlogP: 5.0499	Reactive groups: 0

Topological Properties
Globularity: 0.0254783	Sterimol/B1: 2.94914	Sterimol/B2: 2.95736	Sterimol/B3: 4.46134
Sterimol/B4: 8.77682	Sterimol/L: 20.2406

Surface and Volume Properties
Accessible surface: 721.821	Positive charged surface: 533.492	Negative charged surface: 188.329	Volume: 380.625
Hydrophobic surface: 646.215	Hydrophilic surface: 75.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.