MMsINC Database Search


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MMsINC code: MMs02385072

Type: Neutral
Formula: C₂₀H₁₀I₂O₅

SMILES:

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

InChI:

InChI=1/C20H10I2O5/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/h1-8,23H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.324 kcal/mol

Physical Properties
Molecular Weight: 584.103 g/mol	logS: -8.20094	SlogP: 4.60099	Reactive groups: 1

Topological Properties
Globularity: 0.206748	Sterimol/B1: 2.39065	Sterimol/B2: 3.28681	Sterimol/B3: 6.71369
Sterimol/B4: 9.19768	Sterimol/L: 13.9511

Surface and Volume Properties
Accessible surface: 591.297	Positive charged surface: 245.922	Negative charged surface: 343.115	Volume: 355.25
Hydrophobic surface: 436.349	Hydrophilic surface: 154.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02385073
NCID-ZINC04404179