MMsINC Database Search


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

MMsINC code: MMs01316950

Type: Ionized
Formula: C₉H₇N₂O₆-

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(=O)NCC(=O)[O-]

InChI:

InChI=1/C9H8N2O6/c12-7-2-1-5(3-6(7)11(16)17)9(15)10-4-8(13)14/h1-3,12H,4H2,(H,10,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7695 kcal/mol

Physical Properties
Molecular Weight: 239.163 g/mol	logS: -2.21558	SlogP: -1.2199	Reactive groups: 0

Topological Properties
Globularity: 0.0168945	Sterimol/B1: 2.23297	Sterimol/B2: 2.84705	Sterimol/B3: 3.14158
Sterimol/B4: 5.50619	Sterimol/L: 14.2898

Surface and Volume Properties
Accessible surface: 404.619	Positive charged surface: 171.028	Negative charged surface: 233.591	Volume: 187.375
Hydrophobic surface: 156.107	Hydrophilic surface: 248.512

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01316949
ENAMINE-ZINC03227274