MMsINC Database Search


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

MMsINC code: MMs00066291

Type: Neutral
Formula: C₁₁H₇IO₃

SMILES:

Ic1ccc(OC(=O)c2occc2)cc1

InChI:

InChI=1/C11H7IO3/c12-8-3-5-9(6-4-8)15-11(13)10-2-1-7-14-10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5502 kcal/mol

Physical Properties
Molecular Weight: 314.078 g/mol	logS: -4.24203	SlogP: 3.1034	Reactive groups: 0

Topological Properties
Globularity: 0.051939	Sterimol/B1: 2.90319	Sterimol/B2: 3.22893	Sterimol/B3: 3.38037
Sterimol/B4: 3.84777	Sterimol/L: 15.4214

Surface and Volume Properties
Accessible surface: 440.548	Positive charged surface: 165.136	Negative charged surface: 275.412	Volume: 207.75
Hydrophobic surface: 390.726	Hydrophilic surface: 49.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.