MMsINC Database Search


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MMsINC code: MMs02222077

Type: Ionized
Formula: C₈H₃IO₄-2

SMILES:

Ic1c(cccc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H5IO4/c9-6-4(7(10)11)2-1-3-5(6)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)=51.5326 kcal/mol

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

Topological Properties
Globularity: 0.0676056	Sterimol/B1: 2.57025	Sterimol/B2: 2.7724	Sterimol/B3: 2.94723
Sterimol/B4: 7.28177	Sterimol/L: 10.145

Surface and Volume Properties
Accessible surface: 356.318	Positive charged surface: 85.4571	Negative charged surface: 270.86	Volume: 168.25
Hydrophobic surface: 196.073	Hydrophilic surface: 160.245

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:

MMs02222076
NCID-ZINC01559267