MMsINC Database Search


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MMsINC code: MMs00058720

Type: Neutral
Formula: C₁₁H₁₁I₂NO₄

SMILES:

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

InChI:

InChI=1/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3853 kcal/mol

Physical Properties
Molecular Weight: 475.02 g/mol	logS: -3.21677	SlogP: 1.73317	Reactive groups: 0

Topological Properties
Globularity: 0.148557	Sterimol/B1: 2.16901	Sterimol/B2: 4.01926	Sterimol/B3: 4.61752
Sterimol/B4: 7.52189	Sterimol/L: 12.1196

Surface and Volume Properties
Accessible surface: 516.151	Positive charged surface: 199.693	Negative charged surface: 316.457	Volume: 269.75
Hydrophobic surface: 355.393	Hydrophilic surface: 160.758

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

MMs00058721
APOLLO-ZINC04289580