MMsINC Database Search


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

MMsINC code: MMs01786531

Type: Neutral
Formula: C₂₂H₂₄N₂O₈

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1c2cc(OC)c(OC)cc2[nH]c1C(OC)=O

InChI:

InChI=1/C22H24N2O8/c1-27-14-9-12-13(10-15(14)28-2)23-19(22(26)32-6)18(12)24-21(25)11-7-16(29-3)20(31-5)17(8-11)30-4/h7-10,23H,1-6H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.389 kcal/mol

Physical Properties
Molecular Weight: 444.44 g/mol	logS: -4.43132	SlogP: 3.2498	Reactive groups: 0

Topological Properties
Globularity: 0.051609	Sterimol/B1: 2.36213	Sterimol/B2: 2.64605	Sterimol/B3: 5.18103
Sterimol/B4: 11.972	Sterimol/L: 18.975

Surface and Volume Properties
Accessible surface: 733.74	Positive charged surface: 610.775	Negative charged surface: 117.259	Volume: 400.875
Hydrophobic surface: 614.802	Hydrophilic surface: 118.938

Pharmacophoric Properties
Hydrogen bond donors: 2	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.