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MMsINC code: MMs03915743

Type: Neutral
Formula: C₁₅H₁₁I₃O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0711 kcal/mol

Physical Properties
Molecular Weight: 635.961 g/mol	logS: -5.69299	SlogP: 5.01547	Reactive groups: 0

Topological Properties
Globularity: 0.0683077	Sterimol/B1: 2.58004	Sterimol/B2: 5.3329	Sterimol/B3: 5.36059
Sterimol/B4: 7.15253	Sterimol/L: 16.986

Surface and Volume Properties
Accessible surface: 607.475	Positive charged surface: 217.039	Negative charged surface: 390.437	Volume: 335.5
Hydrophobic surface: 467.318	Hydrophilic surface: 140.157

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03915744
SIAL-ZINC04217553