MMsINC Database Search


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MMsINC code: MMs00024995

Type: Neutral
Formula: C₁₃H₁₀IO₂+

SMILES:

[I+](c1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C13H9IO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6495 kcal/mol

Physical Properties
Molecular Weight: 325.125 g/mol	logS: -4.03928	SlogP: -0.4868	Reactive groups: 0

Topological Properties
Globularity: 0.0766437	Sterimol/B1: 2.14444	Sterimol/B2: 4.45167	Sterimol/B3: 5.13308
Sterimol/B4: 5.25492	Sterimol/L: 12.6398

Surface and Volume Properties
Accessible surface: 448.198	Positive charged surface: 222.668	Negative charged surface: 225.53	Volume: 229.625
Hydrophobic surface: 376.978	Hydrophilic surface: 71.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules

MMs00024996
ALFAAESAR-ZINC04769453