MMsINC Database Search


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

MMsINC code: MMs01444919

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)c1cc(n(CCC)c1C)C)=O

InChI:

InChI=1/C19H22N2O6/c1-5-8-20-12(2)9-15(13(20)3)17(22)11-27-19(23)14-6-7-18(26-4)16(10-14)21(24)25/h6-7,9-10H,5,8,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4875 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -4.19946	SlogP: 3.73784	Reactive groups: 0

Topological Properties
Globularity: 0.0139083	Sterimol/B1: 2.48146	Sterimol/B2: 2.87362	Sterimol/B3: 3.52819
Sterimol/B4: 6.30764	Sterimol/L: 20.3745

Surface and Volume Properties
Accessible surface: 655.147	Positive charged surface: 399.134	Negative charged surface: 256.013	Volume: 351.625
Hydrophobic surface: 476.023	Hydrophilic surface: 179.124

Pharmacophoric Properties
Hydrogen bond donors: 0	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.