MMsINC Database Search


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MMsINC code: MMs03915746

Type: Ionized
Formula: C₁₄H₈I₃O₄-

SMILES:

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

InChI:

InChI=1/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0389 kcal/mol

Physical Properties
Molecular Weight: 620.926 g/mol	logS: -6.07152	SlogP: 3.29067	Reactive groups: 0

Topological Properties
Globularity: 0.103468	Sterimol/B1: 2.5718	Sterimol/B2: 5.39483	Sterimol/B3: 5.46192
Sterimol/B4: 7.23237	Sterimol/L: 15.0385

Surface and Volume Properties
Accessible surface: 570.279	Positive charged surface: 155.541	Negative charged surface: 414.738	Volume: 318.375
Hydrophobic surface: 445.058	Hydrophilic surface: 125.221

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:

MMs03915745
SIAL-ZINC04217580