MMsINC Database Search


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MMsINC code: MMs00024275

Type: Ionized
Formula: C₉H₅I₃NO₃-

SMILES:

Ic1c(C(=O)[O-])c(I)cc(I)c1NC(=O)C

InChI:

InChI=1/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9451 kcal/mol

Physical Properties
Molecular Weight: 555.855 g/mol	logS: -4.79874	SlogP: 1.8223	Reactive groups: 0

Topological Properties
Globularity: 0.042134	Sterimol/B1: 3.03814	Sterimol/B2: 3.07356	Sterimol/B3: 4.8637
Sterimol/B4: 5.87454	Sterimol/L: 13.1094

Surface and Volume Properties
Accessible surface: 474.179	Positive charged surface: 99.647	Negative charged surface: 374.532	Volume: 255.25
Hydrophobic surface: 374.679	Hydrophilic surface: 99.5

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

search links for this molecule:

Parent related molecule:

MMs00024274
ALFAAESAR-ZINC03830175