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MMsINC code: MMs03915744

Type: Ionized
Formula: C₁₅H₁₀I₃O₄-

SMILES:

Ic1cc(cc(I)c1Oc1cc(I)c(O)cc1)CCC(=O)[O-]

InChI:

InChI=1/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.116 kcal/mol

Physical Properties
Molecular Weight: 634.953 g/mol	logS: -5.95344	SlogP: 3.68077	Reactive groups: 0

Topological Properties
Globularity: 0.0747532	Sterimol/B1: 2.57175	Sterimol/B2: 5.41512	Sterimol/B3: 5.44284
Sterimol/B4: 7.23213	Sterimol/L: 16.9231

Surface and Volume Properties
Accessible surface: 603.126	Positive charged surface: 185.818	Negative charged surface: 417.307	Volume: 337.25
Hydrophobic surface: 469.972	Hydrophilic surface: 133.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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: 1

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Parent related molecule:

MMs03915743
SIAL-ZINC04217553