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MMsINC code: MMs02383422

Type: Neutral
Formula: C₁₅H₉I₃O₃

SMILES:

Ic1cc(cc(I)c1O)\C=C(/C(O)=O)\c1ccc(I)cc1

InChI:

InChI=1/C15H9I3O3/c16-10-3-1-9(2-4-10)11(15(20)21)5-8-6-12(17)14(19)13(18)7-8/h1-7,19H,(H,20,21)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2733 kcal/mol

Physical Properties
Molecular Weight: 617.946 g/mol	logS: -6.2502	SlogP: 4.8312	Reactive groups: 0

Topological Properties
Globularity: 0.171682	Sterimol/B1: 3.42992	Sterimol/B2: 4.81897	Sterimol/B3: 6.05494
Sterimol/B4: 6.31502	Sterimol/L: 13.3379

Surface and Volume Properties
Accessible surface: 559.117	Positive charged surface: 182.756	Negative charged surface: 376.361	Volume: 322.625
Hydrophobic surface: 433.842	Hydrophilic surface: 125.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02383423
NCID-ZINC04352950