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MMsINC code: MMs01726850

Type: Ionized
Formula: C₁₂H₁₀I₃N₂O₄-

SMILES:

Ic1c(CNC(=O)C)c(I)c(NC(=O)C)c(I)c1C(=O)[O-]

InChI:

InChI=1/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1117 kcal/mol

Physical Properties
Molecular Weight: 626.934 g/mol	logS: -4.95223	SlogP: 1.7248	Reactive groups: 0

Topological Properties
Globularity: 0.082406	Sterimol/B1: 2.33136	Sterimol/B2: 3.52003	Sterimol/B3: 4.44469
Sterimol/B4: 7.7291	Sterimol/L: 14.2589

Surface and Volume Properties
Accessible surface: 559.997	Positive charged surface: 178.559	Negative charged surface: 381.438	Volume: 320.75
Hydrophobic surface: 410.09	Hydrophilic surface: 149.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01726849
FDA-ZINC03830933