MMsINC Database Search


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

MMsINC code: MMs01272826

Type: Neutral
Formula: C₂₂H₁₈N₂O₆

SMILES:

O(c1ccc(cc1)C(=O)NCC(OCc1ccc([N+](=O)[O-])cc1)=O)c1ccccc1

InChI:

InChI=1/C22H18N2O6/c25-21(29-15-16-6-10-18(11-7-16)24(27)28)14-23-22(26)17-8-12-20(13-9-17)30-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.297 kcal/mol

Physical Properties
Molecular Weight: 406.394 g/mol	logS: -6.28002	SlogP: 4.1267	Reactive groups: 1

Topological Properties
Globularity: 0.0283272	Sterimol/B1: 2.31615	Sterimol/B2: 3.29108	Sterimol/B3: 3.97652
Sterimol/B4: 6.14105	Sterimol/L: 24.0949

Surface and Volume Properties
Accessible surface: 700.836	Positive charged surface: 360.3	Negative charged surface: 340.536	Volume: 369.125
Hydrophobic surface: 525.266	Hydrophilic surface: 175.57

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.