MMsINC Database Search


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MMsINC code: MMs00025053

Type: Ionized
Formula: C₈H₂I₃NO₄-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5217 kcal/mol

Physical Properties
Molecular Weight: 556.819 g/mol	logS: -4.54002	SlogP: -0.1904	Reactive groups: 0

Topological Properties
Globularity: 0.0681715	Sterimol/B1: 2.9451	Sterimol/B2: 2.94632	Sterimol/B3: 5.19701
Sterimol/B4: 5.47536	Sterimol/L: 10.8205

Surface and Volume Properties
Accessible surface: 438.619	Positive charged surface: 59.311	Negative charged surface: 379.308	Volume: 238.25
Hydrophobic surface: 269.769	Hydrophilic surface: 168.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00025052
ALFAAESAR-ZINC04806327