MMsINC Database Search


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MMsINC code: MMs00361116

Type: Ionized
Formula: C₁₀H₇NO₆-2

SMILES:

O=C([O-])C(CC(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C10H9NO6/c12-9(13)5-7(10(14)15)6-3-1-2-4-8(6)11(16)17/h1-4,7H,5H2,(H,12,13)(H,14,15)/p-2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3871 kcal/mol

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

Topological Properties
Globularity: 0.193628	Sterimol/B1: 2.52193	Sterimol/B2: 3.26152	Sterimol/B3: 4.74553
Sterimol/B4: 6.54926	Sterimol/L: 11.6078

Surface and Volume Properties
Accessible surface: 395.965	Positive charged surface: 132.911	Negative charged surface: 263.055	Volume: 192.125
Hydrophobic surface: 163.672	Hydrophilic surface: 232.293

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:

MMs00361115
ASINEX-ZINC04697673