MMsINC Database Search


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MMsINC code: MMs00022799

Type: Ionized
Formula: C₈H₄NO₅-

SMILES:

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

InChI:

InChI=1/C8H5NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5326 kcal/mol

Physical Properties
Molecular Weight: 194.122 g/mol	logS: -2.73631	SlogP: -0.4726	Reactive groups: 0

Topological Properties
Globularity: 0.0113603	Sterimol/B1: 2.30633	Sterimol/B2: 2.49845	Sterimol/B3: 2.68451
Sterimol/B4: 5.09836	Sterimol/L: 12.2271

Surface and Volume Properties
Accessible surface: 343.408	Positive charged surface: 107.899	Negative charged surface: 235.508	Volume: 151.625
Hydrophobic surface: 136.005	Hydrophilic surface: 207.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00022798
ALFAAESAR-ZINC02169168