MMsINC Database Search


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MMsINC code: MMs03801664

Type: Neutral
Formula: C₁₅H₁₇INO₂+

SMILES:

Ic1ccccc1OCCOCC[n+]1ccccc1

InChI:

InChI=1/C15H17INO2/c16-14-6-2-3-7-15(14)19-13-12-18-11-10-17-8-4-1-5-9-17/h1-9H,10-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8036 kcal/mol

Physical Properties
Molecular Weight: 370.21 g/mol	logS: -2.97524	SlogP: 2.9407	Reactive groups: 0

Topological Properties
Globularity: 0.0336188	Sterimol/B1: 3.28075	Sterimol/B2: 3.40692	Sterimol/B3: 4.10758
Sterimol/B4: 5.18297	Sterimol/L: 17.9696

Surface and Volume Properties
Accessible surface: 566.723	Positive charged surface: 345.206	Negative charged surface: 221.517	Volume: 287.5
Hydrophobic surface: 527.979	Hydrophilic surface: 38.744

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.