MMsINC Database Search


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

MMsINC code: MMs02599909

Type: Neutral
Formula: C₂₂H₂₇NO₇

SMILES:

O(CC(OCC(=O)NCCc1cc(OC)c(OC)cc1)=O)c1ccccc1OCC

InChI:

InChI=1/C22H27NO7/c1-4-28-18-7-5-6-8-19(18)29-15-22(25)30-14-21(24)23-12-11-16-9-10-17(26-2)20(13-16)27-3/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.811 kcal/mol

Physical Properties
Molecular Weight: 417.458 g/mol	logS: -4.32372	SlogP: 2.38337	Reactive groups: 1

Topological Properties
Globularity: 0.0373279	Sterimol/B1: 1.969	Sterimol/B2: 3.5818	Sterimol/B3: 5.99264
Sterimol/B4: 8.65248	Sterimol/L: 23.9651

Surface and Volume Properties
Accessible surface: 780.424	Positive charged surface: 571.718	Negative charged surface: 208.706	Volume: 400.375
Hydrophobic surface: 630.616	Hydrophilic surface: 149.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.