MMsINC Database Search


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

MMsINC code: MMs00781907

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O1CCOc2c1cc(NC(=O)c1ccc(NC(=O)CC)cc1)cc2

InChI:

InChI=1/C18H18N2O4/c1-2-17(21)19-13-5-3-12(4-6-13)18(22)20-14-7-8-15-16(11-14)24-10-9-23-15/h3-8,11H,2,9-10H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2959 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.01569	SlogP: 3.0586	Reactive groups: 0

Topological Properties
Globularity: 0.0190777	Sterimol/B1: 2.52285	Sterimol/B2: 3.22321	Sterimol/B3: 3.79922
Sterimol/B4: 5.44824	Sterimol/L: 20.4625

Surface and Volume Properties
Accessible surface: 594.287	Positive charged surface: 397.218	Negative charged surface: 197.069	Volume: 304.875
Hydrophobic surface: 470.631	Hydrophilic surface: 123.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.