MMsINC Database Search


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

MMsINC code: MMs01494774

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C15H16N2O4/c1-10-8-14(11(2)16(10)3)15(18)9-21-13-6-4-12(5-7-13)17(19)20/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.954 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.28875	SlogP: 3.17104	Reactive groups: 0

Topological Properties
Globularity: 0.00945718	Sterimol/B1: 2.21044	Sterimol/B2: 2.51191	Sterimol/B3: 2.51238
Sterimol/B4: 7.05644	Sterimol/L: 17.194

Surface and Volume Properties
Accessible surface: 533.022	Positive charged surface: 292.875	Negative charged surface: 240.147	Volume: 270.125
Hydrophobic surface: 402.361	Hydrophilic surface: 130.661

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.