MMsINC Database Search


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

MMsINC code: MMs03089123

Type: Neutral
Formula: C₁₉H₂₂I₂O₂

SMILES:

ICC(Cc1ccc(O)cc1)CC(Cc1ccc(O)cc1)CI

InChI:

InChI=1/C19H22I2O2/c20-12-16(9-14-1-5-18(22)6-2-14)11-17(13-21)10-15-3-7-19(23)8-4-15/h1-8,16-17,22-23H,9-13H2/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6083 kcal/mol

Physical Properties
Molecular Weight: 536.191 g/mol	logS: -6.49635	SlogP: 5.37544	Reactive groups: 1

Topological Properties
Globularity: 0.0704731	Sterimol/B1: 4.48748	Sterimol/B2: 5.05657	Sterimol/B3: 5.54979
Sterimol/B4: 5.61566	Sterimol/L: 15.1749

Surface and Volume Properties
Accessible surface: 627.59	Positive charged surface: 275.146	Negative charged surface: 352.444	Volume: 364.875
Hydrophobic surface: 525.016	Hydrophilic surface: 102.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.