MMsINC Database Search


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

MMsINC code: MMs00563237

Type: Neutral
Formula: C₁₅H₁₆N₂O₆

SMILES:

O1C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C2)C)C(OC1(C)C)=O

InChI:

InChI=1/C15H16N2O6/c1-14(2)22-12(18)15(13(19)23-14)7-9-6-10(17(20)21)4-5-11(9)16(3)8-15/h4-6H,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2864 kcal/mol

Physical Properties
Molecular Weight: 320.301 g/mol	logS: -3.59299	SlogP: 1.40957	Reactive groups: 0

Topological Properties
Globularity: 0.098592	Sterimol/B1: 2.85371	Sterimol/B2: 3.21232	Sterimol/B3: 4.7618
Sterimol/B4: 6.90004	Sterimol/L: 15.0042

Surface and Volume Properties
Accessible surface: 501.047	Positive charged surface: 272.684	Negative charged surface: 228.363	Volume: 272.625
Hydrophobic surface: 299.34	Hydrophilic surface: 201.707

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.