MMsINC Database Search


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MMsINC code: MMs00011235

Type: Ionized
Formula: C₈H₃NO₆-2

SMILES:

O=C([O-])c1cc(cc([N+](=O)[O-])c1)C(=O)[O-]

InChI:

InChI=1/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6471 kcal/mol

Physical Properties
Molecular Weight: 209.113 g/mol	logS: -2.63481	SlogP: -1.6782	Reactive groups: 0

Topological Properties
Globularity: 2.31637e-06	Sterimol/B1: 2.09723	Sterimol/B2: 2.09728	Sterimol/B3: 3.15262
Sterimol/B4: 6.63948	Sterimol/L: 10.8386

Surface and Volume Properties
Accessible surface: 350.481	Positive charged surface: 85.8899	Negative charged surface: 264.591	Volume: 153.75
Hydrophobic surface: 91.0898	Hydrophilic surface: 259.3912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00011234
ACROSORGANICS-ZINC01693948