MMsINC Database Search


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MMsINC code: MMs00661772

Type: Neutral
Formula: C₁₆H₁₄INO₄

SMILES:

Ic1ccccc1C(=O)Nc1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C16H14INO4/c1-21-15(19)10-22-12-8-6-11(7-9-12)18-16(20)13-4-2-3-5-14(13)17/h2-9H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.424 kcal/mol

Physical Properties
Molecular Weight: 411.195 g/mol	logS: -4.80494	SlogP: 3.0953	Reactive groups: 1

Topological Properties
Globularity: 0.011405	Sterimol/B1: 2.48862	Sterimol/B2: 3.5728	Sterimol/B3: 4.74987
Sterimol/B4: 5.22915	Sterimol/L: 19.4502

Surface and Volume Properties
Accessible surface: 582.876	Positive charged surface: 315.966	Negative charged surface: 266.91	Volume: 297.875
Hydrophobic surface: 504.514	Hydrophilic surface: 78.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.