MMsINC Database Search


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

MMsINC code: MMs00283999

Type: Neutral
Formula: C₁₃H₁₂N₂O₈

SMILES:

O(C(=O)C1(C(OC)=O)C(C1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C13H12N2O8/c1-22-11(16)13(12(17)23-2)9(10(13)15(20)21)7-3-5-8(6-4-7)14(18)19/h3-6,9-10H,1-2H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2963 kcal/mol

Physical Properties
Molecular Weight: 324.245 g/mol	logS: -3.44163	SlogP: 0.6697	Reactive groups: 1

Topological Properties
Globularity: 0.197715	Sterimol/B1: 2.09778	Sterimol/B2: 4.01301	Sterimol/B3: 4.9113
Sterimol/B4: 7.06941	Sterimol/L: 14.8964

Surface and Volume Properties
Accessible surface: 508.01	Positive charged surface: 296.173	Negative charged surface: 211.837	Volume: 260.5
Hydrophobic surface: 332.091	Hydrophilic surface: 175.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.