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MMsINC code: MMs03915745

Type: Neutral
Formula: C₁₄H₉I₃O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3821 kcal/mol

Physical Properties
Molecular Weight: 621.934 g/mol	logS: -5.81107	SlogP: 4.62537	Reactive groups: 0

Topological Properties
Globularity: 0.0865837	Sterimol/B1: 2.55123	Sterimol/B2: 5.33826	Sterimol/B3: 5.35597
Sterimol/B4: 7.16778	Sterimol/L: 15.6645

Surface and Volume Properties
Accessible surface: 580.247	Positive charged surface: 204.25	Negative charged surface: 375.997	Volume: 319.5
Hydrophobic surface: 442.242	Hydrophilic surface: 138.005

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

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Ions/Tautomers related molecules

MMs03915746
SIAL-ZINC04217580