MMsINC Database Search


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

MMsINC code: MMs01727015

Type: Neutral
Formula: C₁₂H₁₁I₃N₂O₄

SMILES:

Ic1c(C(O)=O)c(I)c(NC(=O)C)c(I)c1N(C(=O)C)C

InChI:

InChI=1/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.43 kcal/mol

Physical Properties
Molecular Weight: 627.942 g/mol	logS: -4.64175	SlogP: 3.1397	Reactive groups: 0

Topological Properties
Globularity: 0.197155	Sterimol/B1: 3.85545	Sterimol/B2: 4.00978	Sterimol/B3: 4.08955
Sterimol/B4: 7.71695	Sterimol/L: 12.5484

Surface and Volume Properties
Accessible surface: 537.043	Positive charged surface: 214.018	Negative charged surface: 323.025	Volume: 320
Hydrophobic surface: 398.19	Hydrophilic surface: 138.853

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.