MMsINC Database Search


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

MMsINC code: MMs02646935

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(=O)c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1)CC

InChI:

InChI=1/C16H16N2O4/c1-2-22-16(19)13-5-7-14(8-6-13)17-11-12-3-9-15(10-4-12)18(20)21/h3-10,17H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.94 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.44841	SlogP: 3.65	Reactive groups: 0

Topological Properties
Globularity: 0.034171	Sterimol/B1: 2.03728	Sterimol/B2: 3.61768	Sterimol/B3: 3.61778
Sterimol/B4: 5.866	Sterimol/L: 19.8206

Surface and Volume Properties
Accessible surface: 567.169	Positive charged surface: 312.036	Negative charged surface: 255.134	Volume: 280.375
Hydrophobic surface: 405.734	Hydrophilic surface: 161.435

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