MMsINC Database Search


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MMsINC code: MMs03069076

Type: Ionized
Formula: C₁₃H₁₃INO₂-

SMILES:

Ic1cc2c([nH]c(C)c2CC(=O)[O-])c(C)c1C

InChI:

InChI=1/C13H14INO2/c1-6-7(2)13-10(4-11(6)14)9(5-12(16)17)8(3)15-13/h4,15H,5H2,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9237 kcal/mol

Physical Properties
Molecular Weight: 342.156 g/mol	logS: -3.59195	SlogP: 1.99013	Reactive groups: 0

Topological Properties
Globularity: 0.0517658	Sterimol/B1: 2.75603	Sterimol/B2: 3.40009	Sterimol/B3: 5.10268
Sterimol/B4: 5.4376	Sterimol/L: 11.7635

Surface and Volume Properties
Accessible surface: 466.041	Positive charged surface: 208.216	Negative charged surface: 253.489	Volume: 246.875
Hydrophobic surface: 365.455	Hydrophilic surface: 100.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03069075
PUBCHEM-ZINC03748635