MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02275696

Type: Neutral
Formula: C₁₄H₁₇IO₅

SMILES:

I\C(=C\c1cc(OC)c(OC)c(OC)c1)\C(OCC)=O

InChI:

InChI=1/C14H17IO5/c1-5-20-14(16)10(15)6-9-7-11(17-2)13(19-4)12(8-9)18-3/h6-8H,5H2,1-4H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.186 kcal/mol

Physical Properties
Molecular Weight: 392.189 g/mol	logS: -4.6246	SlogP: 3.1603	Reactive groups: 0

Topological Properties
Globularity: 0.0304306	Sterimol/B1: 3.39523	Sterimol/B2: 3.44902	Sterimol/B3: 5.65515
Sterimol/B4: 5.73547	Sterimol/L: 16.7904

Surface and Volume Properties
Accessible surface: 555.716	Positive charged surface: 398.073	Negative charged surface: 157.644	Volume: 288.75
Hydrophobic surface: 475.88	Hydrophilic surface: 79.836

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.