MMsINC Database Search


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MMsINC code: MMs00043418

Type: Ionized
Formula: C₈H₃IO₄-2

SMILES:

Ic1cccc(C(=O)[O-])c1C(=O)[O-]

InChI:

InChI=1/C8H5IO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.585 kcal/mol

Physical Properties
Molecular Weight: 290.012 g/mol	logS: -2.8361	SlogP: -0.9818	Reactive groups: 0

Topological Properties
Globularity: 0.0688221	Sterimol/B1: 2.71292	Sterimol/B2: 3.05061	Sterimol/B3: 3.1558
Sterimol/B4: 6.65341	Sterimol/L: 9.10415

Surface and Volume Properties
Accessible surface: 358.844	Positive charged surface: 82.5432	Negative charged surface: 276.301	Volume: 167.125
Hydrophobic surface: 208.361	Hydrophilic surface: 150.483

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

search links for this molecule:

Parent related molecule:

MMs00043417
APOLLO-ZINC00134942