MMsINC Database Search


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

MMsINC code: MMs01481963

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC(OCC(=O)Nc1c(cccc1C)C)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H18N2O6/c1-12-6-5-7-13(2)18(12)19-16(21)10-26-17(22)11-25-15-9-4-3-8-14(15)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.673 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.95103	SlogP: 2.77234	Reactive groups: 1

Topological Properties
Globularity: 0.0339733	Sterimol/B1: 2.20108	Sterimol/B2: 2.33966	Sterimol/B3: 4.79613
Sterimol/B4: 6.35383	Sterimol/L: 19.238

Surface and Volume Properties
Accessible surface: 614.736	Positive charged surface: 339.646	Negative charged surface: 275.09	Volume: 322.75
Hydrophobic surface: 467.029	Hydrophilic surface: 147.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.