MMsINC Database Search


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MMsINC code: MMs02430688

Type: Neutral
Formula: C₁₃H₅I₃O₃

SMILES:

IC1=C2Oc3c(cc(I)c(O)c3I)C=C2C=CC1=O

InChI:

InChI=1/C13H5I3O3/c14-7-4-6-3-5-1-2-8(17)9(15)12(5)19-13(6)10(16)11(7)18/h1-4,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7869 kcal/mol

Physical Properties
Molecular Weight: 589.892 g/mol	logS: -7.44557	SlogP: 4.2716	Reactive groups: 1

Topological Properties
Globularity: 0.00287373	Sterimol/B1: 2.26319	Sterimol/B2: 2.5402	Sterimol/B3: 2.89631
Sterimol/B4: 7.27486	Sterimol/L: 14.0695

Surface and Volume Properties
Accessible surface: 505.223	Positive charged surface: 143.187	Negative charged surface: 356.501	Volume: 285.875
Hydrophobic surface: 432.118	Hydrophilic surface: 73.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.