MMsINC Database Search


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MMsINC code: MMs03150957

Type: Ionized
Formula: C₁₁H₁₁INO₃-

SMILES:

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

InChI:

InChI=1/C11H12INO3/c1-6(2)10(14)13-9-4-3-7(12)5-8(9)11(15)16/h3-6H,1-2H3,(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)=16.6664 kcal/mol

Physical Properties
Molecular Weight: 332.117 g/mol	logS: -3.21924	SlogP: 1.2492	Reactive groups: 0

Topological Properties
Globularity: 0.0533573	Sterimol/B1: 2.40445	Sterimol/B2: 3.36239	Sterimol/B3: 3.97399
Sterimol/B4: 5.92328	Sterimol/L: 14.5039

Surface and Volume Properties
Accessible surface: 455.03	Positive charged surface: 196.717	Negative charged surface: 258.313	Volume: 230
Hydrophobic surface: 315.434	Hydrophilic surface: 139.596

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

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Parent related molecule:

MMs03150956
PUBCHEM-ZINC04670427