MMsINC Database Search


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MMsINC code: MMs00016425

Type: Neutral
Formula: C₁₁H₁₃IO₅+2

SMILES:

[I+2](OC(=O)C)(OC(=O)C)c1cc(OC)ccc1

InChI:

InChI=1/C11H13IO5/c1-8(13)16-12(17-9(2)14)10-5-4-6-11(7-10)15-3/h4-7H,1-3H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1008 kcal/mol

Physical Properties
Molecular Weight: 352.124 g/mol	logS: -3.22092	SlogP: 1.4417	Reactive groups: 0

Topological Properties
Globularity: 0.0766079	Sterimol/B1: 2.14339	Sterimol/B2: 3.16414	Sterimol/B3: 3.70198
Sterimol/B4: 8.87327	Sterimol/L: 14.6869

Surface and Volume Properties
Accessible surface: 506.073	Positive charged surface: 308.984	Negative charged surface: 197.088	Volume: 245.5
Hydrophobic surface: 426.35	Hydrophilic surface: 79.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.