MMsINC Database Search


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MMsINC code: MMs00601695

Type: Ionized
Formula: C₁₁H₁₁INO₃-

SMILES:

Ic1cc(NC(=O)CCC(=O)[O-])ccc1C

InChI:

InChI=1/C11H12INO3/c1-7-2-3-8(6-9(7)12)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7428 kcal/mol

Physical Properties
Molecular Weight: 332.117 g/mol	logS: -2.75909	SlogP: 1.06822	Reactive groups: 0

Topological Properties
Globularity: 0.0128427	Sterimol/B1: 2.38051	Sterimol/B2: 2.38148	Sterimol/B3: 3.31205
Sterimol/B4: 5.6576	Sterimol/L: 15.3898

Surface and Volume Properties
Accessible surface: 471.929	Positive charged surface: 213.65	Negative charged surface: 258.279	Volume: 229.875
Hydrophobic surface: 329.564	Hydrophilic surface: 142.365

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:

MMs00601694
CHEMBRIDGE-ZINC00288385