MMsINC Database Search


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MMsINC code: MMs03808163

Type: Neutral
Formula: C₁₅H₁₀IO₃+

SMILES:

[I+](C1C(=O)c2c(OC1=O)cccc2)c1ccccc1

InChI:

InChI=1/C15H12IO3/c17-14-11-8-4-5-9-12(11)19-15(18)13(14)16-10-6-2-1-3-7-10/h1-9,13H,16H2/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.371 kcal/mol

Physical Properties
Molecular Weight: 365.146 g/mol	logS: -5.25201	SlogP: -0.4644	Reactive groups: 0

Topological Properties
Globularity: 0.0747605	Sterimol/B1: 3.59513	Sterimol/B2: 3.74579	Sterimol/B3: 4.65693
Sterimol/B4: 4.82315	Sterimol/L: 14.9271

Surface and Volume Properties
Accessible surface: 483.205	Positive charged surface: 245.339	Negative charged surface: 237.866	Volume: 261.875
Hydrophobic surface: 338.784	Hydrophilic surface: 144.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.