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MMsINC code: MMs03924566

Type: Neutral
Formula: C₂₀H₁₂I₂O₅

SMILES:

IC1=C2Oc3c(ccc(O)c3I)C(C2C=CC1=O)c1ccccc1C(O)=O

InChI:

InChI=1/C20H12I2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,11,15,24H,(H,25,26)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.413 kcal/mol

Physical Properties
Molecular Weight: 586.119 g/mol	logS: -7.36845	SlogP: 4.7299	Reactive groups: 1

Topological Properties
Globularity: 0.150418	Sterimol/B1: 2.17718	Sterimol/B2: 2.42513	Sterimol/B3: 5.14446
Sterimol/B4: 10.0424	Sterimol/L: 13.4869

Surface and Volume Properties
Accessible surface: 587.395	Positive charged surface: 247.907	Negative charged surface: 339.487	Volume: 357
Hydrophobic surface: 425.755	Hydrophilic surface: 161.64

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03924567
SIAL-ZINC04583909