MMsINC Database Search


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

MMsINC code: MMs02207840

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)/C(=N/NC(=O)c1cc2c(cc1O)cccc2)/C

InChI:

InChI=1/C22H22N2O5/c1-13(16-11-19(27-2)21(29-4)20(12-16)28-3)23-24-22(26)17-9-14-7-5-6-8-15(14)10-18(17)25/h5-12,25H,1-4H3,(H,24,26)/b23-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.532 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.51138	SlogP: 3.7252	Reactive groups: 0

Topological Properties
Globularity: 0.0936696	Sterimol/B1: 2.38487	Sterimol/B2: 4.0941	Sterimol/B3: 4.33794
Sterimol/B4: 9.6053	Sterimol/L: 16.2566

Surface and Volume Properties
Accessible surface: 642.323	Positive charged surface: 446.19	Negative charged surface: 188.154	Volume: 373
Hydrophobic surface: 523.693	Hydrophilic surface: 118.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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.