MMsINC Database Search


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

MMsINC code: MMs00486217

Type: Ionized
Formula: C₁₂H₁₃INO₃-

SMILES:

Ic1cc(C(=O)[O-])c(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C12H14INO3/c1-7(2)5-11(15)14-10-4-3-8(13)6-9(10)12(16)17/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7708 kcal/mol

Physical Properties
Molecular Weight: 346.144 g/mol	logS: -4.04791	SlogP: 1.6393	Reactive groups: 0

Topological Properties
Globularity: 0.0458389	Sterimol/B1: 2.48434	Sterimol/B2: 3.97229	Sterimol/B3: 4.48194
Sterimol/B4: 4.83932	Sterimol/L: 15.7517

Surface and Volume Properties
Accessible surface: 483.723	Positive charged surface: 226.134	Negative charged surface: 257.589	Volume: 245.875
Hydrophobic surface: 340.045	Hydrophilic surface: 143.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00486216
CHEMBLOCK-ZINC00033415