MMsINC Database Search


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

MMsINC code: MMs00790700

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccc(cc1[N+](=O)[O-])C)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9934 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -5.16976	SlogP: 3.22914	Reactive groups: 0

Topological Properties
Globularity: 0.0121524	Sterimol/B1: 2.4746	Sterimol/B2: 2.54128	Sterimol/B3: 3.02828
Sterimol/B4: 6.65907	Sterimol/L: 17.9258

Surface and Volume Properties
Accessible surface: 554.261	Positive charged surface: 294.474	Negative charged surface: 259.787	Volume: 279.375
Hydrophobic surface: 440.338	Hydrophilic surface: 113.923

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.