MMsINC Database Search


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MMsINC code: MMs00780120

Type: Ionized
Formula: C₁₂H₁₃INO₃-

SMILES:

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

InChI:

InChI=1/C12H14INO3/c1-12(2,3)11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.249 kcal/mol

Physical Properties
Molecular Weight: 346.144 g/mol	logS: -3.42101	SlogP: 1.6393	Reactive groups: 0

Topological Properties
Globularity: 0.0808028	Sterimol/B1: 2.98062	Sterimol/B2: 3.64922	Sterimol/B3: 3.65269
Sterimol/B4: 6.31137	Sterimol/L: 14.614

Surface and Volume Properties
Accessible surface: 468.288	Positive charged surface: 209.976	Negative charged surface: 258.312	Volume: 246
Hydrophobic surface: 330.695	Hydrophilic surface: 137.593

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:

MMs00780119
CHEMBRIDGE-ZINC04724631