MMsINC Database Search


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

MMsINC code: MMs01112652

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O1CCOc2c1cc(cc2)/C(=N\NC(=O)c1cc(OC)c(OC)cc1)/C

InChI:

InChI=1/C19H20N2O5/c1-12(13-4-7-16-18(10-13)26-9-8-25-16)20-21-19(22)14-5-6-15(23-2)17(11-14)24-3/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.691 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.19467	SlogP: 2.629	Reactive groups: 0

Topological Properties
Globularity: 0.00771063	Sterimol/B1: 2.1268	Sterimol/B2: 2.89744	Sterimol/B3: 2.95589
Sterimol/B4: 8.35308	Sterimol/L: 20.0998

Surface and Volume Properties
Accessible surface: 637.069	Positive charged surface: 459.747	Negative charged surface: 177.322	Volume: 334.25
Hydrophobic surface: 542.403	Hydrophilic surface: 94.666

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.