MMsINC Database Search


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MMsINC code: MMs02254420

Type: Ionized
Formula: C₈H₆NO₅-

SMILES:

O(C(=O)c1ccc([n+]([O-])c1)C(=O)[O-])C

InChI:

InChI=1/C8H7NO5/c1-14-8(12)5-2-3-6(7(10)11)9(13)4-5/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0941 kcal/mol

Physical Properties
Molecular Weight: 196.138 g/mol	logS: -1.22453	SlogP: -1.5299	Reactive groups: 0

Topological Properties
Globularity: 0.0260086	Sterimol/B1: 2.94645	Sterimol/B2: 2.94683	Sterimol/B3: 3.84703
Sterimol/B4: 4.31036	Sterimol/L: 12.1177

Surface and Volume Properties
Accessible surface: 371.953	Positive charged surface: 174.614	Negative charged surface: 197.339	Volume: 160.875
Hydrophobic surface: 205.199	Hydrophilic surface: 166.754

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02254419
NCID-ZINC01601513