MMsINC Database Search


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

ACROSORGANICS-ZINC03860167

MMsINC code: MMs00015288

Type: Neutral
Formula: C₇H₅I₂NO₂

SMILES:

Ic1cc(cc(I)c1N)C(O)=O

InChI:

InChI=1/C7H5I2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8219 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.93 g/mol	logS: -3.0582	SlogP: 2.1762	Reactive groups: 0

Topological Properties
Globularity: 1.76188e-07	Sterimol/B1: 2.35772	Sterimol/B2: 2.35927	Sterimol/B3: 3.94223
Sterimol/B4: 6.78791	Sterimol/L: 10.5984

Surface and Volume Properties
Accessible surface: 385.494	Positive charged surface: 118.272	Negative charged surface: 267.222	Volume: 189
Hydrophobic surface: 254.171	Hydrophilic surface: 131.323

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00015289
ACROSORGANICS-ZINC03860167