MMsINC Database Search


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MMsINC code: MMs01726879

Type: Ionized
Formula: C₁₁H₈I₃N₂O₄-

SMILES:

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

InChI:

InChI=1/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8306 kcal/mol

Physical Properties
Molecular Weight: 612.907 g/mol	logS: -4.94487	SlogP: 1.1819	Reactive groups: 0

Topological Properties
Globularity: 0.0688155	Sterimol/B1: 2.84245	Sterimol/B2: 3.17417	Sterimol/B3: 3.98256
Sterimol/B4: 8.26602	Sterimol/L: 12.7978

Surface and Volume Properties
Accessible surface: 534.683	Positive charged surface: 184.588	Negative charged surface: 350.095	Volume: 300.75
Hydrophobic surface: 395.486	Hydrophilic surface: 139.197

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

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Parent related molecule:

MMs01726878
FDA-ZINC03830961