MMsINC Database Search


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

MMsINC code: MMs00257460

Type: Neutral
Formula: C₂₂H₂₃O₃+

SMILES:

[o+]1c(cc(cc1C)-c1ccc(OCC)cc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H23O3/c1-4-23-20-10-6-17(7-11-20)19-14-16(3)25-22(15-19)18-8-12-21(13-9-18)24-5-2/h6-15H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.791 kcal/mol

Physical Properties
Molecular Weight: 335.423 g/mol	logS: -7.14791	SlogP: 6.00052	Reactive groups: 0

Topological Properties
Globularity: 0.00731516	Sterimol/B1: 2.37558	Sterimol/B2: 2.51375	Sterimol/B3: 2.63947
Sterimol/B4: 9.95775	Sterimol/L: 19.1185

Surface and Volume Properties
Accessible surface: 653.961	Positive charged surface: 399.748	Negative charged surface: 237.138	Volume: 342.625
Hydrophobic surface: 584.367	Hydrophilic surface: 69.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.