MMsINC Database Search


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

MMsINC code: MMs03160149

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O(CC(O)CN(C(=O)c1cccc([N+](=O)[O-])c1C)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O6/c1-13-17(5-4-6-18(13)21(24)25)19(23)20(2)11-14(22)12-27-16-9-7-15(26-3)8-10-16/h4-10,14,22H,11-12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.97 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -4.06828	SlogP: 2.42372	Reactive groups: 0

Topological Properties
Globularity: 0.0366287	Sterimol/B1: 2.92079	Sterimol/B2: 2.97631	Sterimol/B3: 4.15142
Sterimol/B4: 6.66734	Sterimol/L: 20.8164

Surface and Volume Properties
Accessible surface: 633.712	Positive charged surface: 393.409	Negative charged surface: 240.303	Volume: 346.625
Hydrophobic surface: 489.858	Hydrophilic surface: 143.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.