MMsINC Database Search


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

MMsINC code: MMs00020183

Type: Ionized
Formula: C₁₀H₇NO₆-2

SMILES:

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

InChI:

InChI=1/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)/p-2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8984 kcal/mol

Physical Properties
Molecular Weight: 237.167 g/mol	logS: -2.4792	SlogP: -1.4317	Reactive groups: 0

Topological Properties
Globularity: 0.137973	Sterimol/B1: 2.47399	Sterimol/B2: 3.77928	Sterimol/B3: 4.48419
Sterimol/B4: 5.02454	Sterimol/L: 12.7749

Surface and Volume Properties
Accessible surface: 402.216	Positive charged surface: 138.247	Negative charged surface: 263.969	Volume: 193
Hydrophobic surface: 154.949	Hydrophilic surface: 247.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs00020182
ALFAAESAR-ZINC00156546