MMsINC Database Search


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MMsINC code: MMs02340259

Type: Neutral
Formula: C₁₂H₁₄INO₄

SMILES:

Ic1cc(cc(C)c1O)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C12H14INO4/c1-6-3-8(4-9(13)11(6)16)5-10(12(17)18)14-7(2)15/h3-4,10,16H,5H2,1-2H3,(H,14,15)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5875 kcal/mol

Physical Properties
Molecular Weight: 363.151 g/mol	logS: -2.38572	SlogP: 1.43699	Reactive groups: 0

Topological Properties
Globularity: 0.153033	Sterimol/B1: 2.43698	Sterimol/B2: 3.39441	Sterimol/B3: 5.66617
Sterimol/B4: 6.78703	Sterimol/L: 12.1715

Surface and Volume Properties
Accessible surface: 495.982	Positive charged surface: 248.006	Negative charged surface: 247.975	Volume: 255.125
Hydrophobic surface: 336.262	Hydrophilic surface: 159.72

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs02340260
NCID-ZINC01713869