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MMsINC code: MMs00025052

Type: Neutral
Formula: C₈H₄I₃NO₄

SMILES:

Ic1c(C(O)=O)c(I)c(N)c(I)c1C(O)=O

InChI:

InChI=1/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7865 kcal/mol

Physical Properties
Molecular Weight: 558.835 g/mol	logS: -4.01912	SlogP: 2.479	Reactive groups: 0

Topological Properties
Globularity: 0.0613116	Sterimol/B1: 2.96113	Sterimol/B2: 3.20288	Sterimol/B3: 5.1506
Sterimol/B4: 5.43432	Sterimol/L: 10.7174

Surface and Volume Properties
Accessible surface: 447.819	Positive charged surface: 116.947	Negative charged surface: 330.872	Volume: 240.5
Hydrophobic surface: 266.601	Hydrophilic surface: 181.218

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00025053
ALFAAESAR-ZINC04806327