MMsINC Database Search


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MMsINC code: MMs00355051

Type: Neutral
Formula: C₁₆H₁₈IO₂+

SMILES:

[I+](c1ccc(OCC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C16H18IO2/c1-3-18-15-9-5-13(6-10-15)17-14-7-11-16(12-8-14)19-4-2/h5-12H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9134 kcal/mol

Physical Properties
Molecular Weight: 369.222 g/mol	logS: -4.82506	SlogP: 0.6124	Reactive groups: 0

Topological Properties
Globularity: 0.07167	Sterimol/B1: 2.38268	Sterimol/B2: 4.12804	Sterimol/B3: 4.21067
Sterimol/B4: 7.20719	Sterimol/L: 18.1809

Surface and Volume Properties
Accessible surface: 571.407	Positive charged surface: 340.645	Negative charged surface: 230.762	Volume: 292.875
Hydrophobic surface: 508.165	Hydrophilic surface: 63.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.