MMsINC Database Search


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MMsINC code: MMs00016828

Type: Neutral
Formula: C₁₃H₁₃IO₈

SMILES:

I1(OC(=O)c2c1cccc2)(OC(=O)C)(OC(=O)C)OC(=O)C

InChI:

InChI=1/C13H13IO8/c1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=548.302 kcal/mol

Physical Properties
Molecular Weight: 426.159 g/mol	logS: -5.04162	SlogP: 2.1787	Reactive groups: 0

Topological Properties
Globularity: 0.268292	Sterimol/B1: 2.84215	Sterimol/B2: 3.58223	Sterimol/B3: 5.89776
Sterimol/B4: 6.60569	Sterimol/L: 13.4678

Surface and Volume Properties
Accessible surface: 519.435	Positive charged surface: 290.583	Negative charged surface: 228.851	Volume: 277.5
Hydrophobic surface: 424.572	Hydrophilic surface: 94.863

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.