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MMsINC code: MMs01726849

Type: Neutral
Formula: C₁₂H₁₁I₃N₂O₄

SMILES:

Ic1c(CNC(=O)C)c(I)c(NC(=O)C)c(I)c1C(O)=O

InChI:

InChI=1/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5553 kcal/mol

Physical Properties
Molecular Weight: 627.942 g/mol	logS: -4.69178	SlogP: 3.0595	Reactive groups: 0

Topological Properties
Globularity: 0.0870289	Sterimol/B1: 2.33339	Sterimol/B2: 3.82644	Sterimol/B3: 4.49075
Sterimol/B4: 7.75038	Sterimol/L: 14.2858

Surface and Volume Properties
Accessible surface: 564.153	Positive charged surface: 204.898	Negative charged surface: 359.255	Volume: 319.625
Hydrophobic surface: 398.814	Hydrophilic surface: 165.339

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01726850
FDA-ZINC03830933