MMsINC Database Search


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

MMsINC code: MMs02236050

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C16H16N2O4/c19-17(20)11-15(13-7-3-1-4-8-13)16(12-18(21)22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.368 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.51982	SlogP: 3.1074	Reactive groups: 1

Topological Properties
Globularity: 0.190537	Sterimol/B1: 3.58457	Sterimol/B2: 3.9479	Sterimol/B3: 4.37448
Sterimol/B4: 5.78535	Sterimol/L: 14.2522

Surface and Volume Properties
Accessible surface: 487.557	Positive charged surface: 247.682	Negative charged surface: 239.875	Volume: 271
Hydrophobic surface: 367.928	Hydrophilic surface: 119.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.