MMsINC Database Search


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MMsINC code: MMs02199879

Type: Neutral
Formula: C₁₃H₁₁INO+

SMILES:

Ic1cc(ccc1)C(=O)C[n+]1ccccc1

InChI:

InChI=1/C13H11INO/c14-12-6-4-5-11(9-12)13(16)10-15-7-2-1-3-8-15/h1-9H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7536 kcal/mol

Physical Properties
Molecular Weight: 324.141 g/mol	logS: -3.08713	SlogP: 2.728	Reactive groups: 0

Topological Properties
Globularity: 0.0838472	Sterimol/B1: 3.6226	Sterimol/B2: 3.62291	Sterimol/B3: 3.64501
Sterimol/B4: 5.57463	Sterimol/L: 14.2259

Surface and Volume Properties
Accessible surface: 467.281	Positive charged surface: 227.629	Negative charged surface: 239.652	Volume: 238.25
Hydrophobic surface: 409.134	Hydrophilic surface: 58.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.