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MMsINC code: MMs02865148

Type: Ionized
Formula: C₉H₄INO₅-2

SMILES:

Ic1cc(C(=O)[O-])c(NC(=O)C(=O)[O-])cc1

InChI:

InChI=1/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7864 kcal/mol

Physical Properties
Molecular Weight: 333.037 g/mol	logS: -3.06463	SlogP: -1.6569	Reactive groups: 0

Topological Properties
Globularity: 1.40148e-08	Sterimol/B1: 2.35787	Sterimol/B2: 2.35813	Sterimol/B3: 2.51499
Sterimol/B4: 6.80222	Sterimol/L: 13.8431

Surface and Volume Properties
Accessible surface: 410.526	Positive charged surface: 115.087	Negative charged surface: 295.439	Volume: 201.25
Hydrophobic surface: 197.788	Hydrophilic surface: 212.738

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

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Parent related molecule:

MMs02865147
PUBCHEM-ZINC02046846