MMsINC Database Search


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MMsINC code: MMs03808176

Type: Neutral
Formula: C₁₅H₁₄IO₂+

SMILES:

[I+](c1ccc(cc1)CCC(O)=O)c1ccccc1

InChI:

InChI=1/C15H15IO2/c17-15(18)11-8-12-6-9-14(10-7-12)16-13-4-2-1-3-5-13/h1-7,9-10H,8,11,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.033 kcal/mol

Physical Properties
Molecular Weight: 353.179 g/mol	logS: -3.98267	SlogP: -0.16783	Reactive groups: 0

Topological Properties
Globularity: 0.0817831	Sterimol/B1: 2.45628	Sterimol/B2: 3.56602	Sterimol/B3: 3.99944
Sterimol/B4: 7.11211	Sterimol/L: 14.8706

Surface and Volume Properties
Accessible surface: 513.695	Positive charged surface: 296.149	Negative charged surface: 217.546	Volume: 268.75
Hydrophobic surface: 341.105	Hydrophilic surface: 172.59

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: no related molecules available.