MMsINC Database Search


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MMsINC code: MMs02419910

Type: Neutral
Formula: C₁₆H₁₆IO₂+

SMILES:

[I+](c1c(cc(cc1C)C)C)c1ccccc1C(O)=O

InChI:

InChI=1/C16H15IO2/c1-10-8-11(2)15(12(3)9-10)17-14-7-5-4-6-13(14)16(18)19/h4-9H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9889 kcal/mol

Physical Properties
Molecular Weight: 367.206 g/mol	logS: -4.83414	SlogP: 0.43846	Reactive groups: 0

Topological Properties
Globularity: 0.109875	Sterimol/B1: 2.16748	Sterimol/B2: 4.90845	Sterimol/B3: 4.95089
Sterimol/B4: 5.56527	Sterimol/L: 13.7634

Surface and Volume Properties
Accessible surface: 500.68	Positive charged surface: 274.166	Negative charged surface: 226.514	Volume: 277.5
Hydrophobic surface: 439.593	Hydrophilic surface: 61.087

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.