MMsINC Database Search


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MMsINC code: MMs03102261

Type: Neutral
Formula: C₁₃H₁₀I₂O₃

SMILES:

Ic1cc(cc(I)c1O)C(=O)c1cc(oc1C)C

InChI:

InChI=1/C13H10I2O3/c1-6-3-9(7(2)18-6)12(16)8-4-10(14)13(17)11(15)5-8/h3-5,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8673 kcal/mol

Physical Properties
Molecular Weight: 468.028 g/mol	logS: -5.30421	SlogP: 4.04224	Reactive groups: 0

Topological Properties
Globularity: 0.0401343	Sterimol/B1: 3.09168	Sterimol/B2: 3.11558	Sterimol/B3: 3.86621
Sterimol/B4: 6.96042	Sterimol/L: 13.46

Surface and Volume Properties
Accessible surface: 514.87	Positive charged surface: 185.33	Negative charged surface: 329.54	Volume: 272.625
Hydrophobic surface: 441.353	Hydrophilic surface: 73.517

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