MMsINC Database Search


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MMsINC code: MMs03195454

Type: Neutral
Formula: C₁₆H₁₂INO₄

SMILES:

Ic1ccccc1C(=O)N\C(=C/c1ccc(O)cc1)\C(O)=O

InChI:

InChI=1/C16H12INO4/c17-13-4-2-1-3-12(13)15(20)18-14(16(21)22)9-10-5-7-11(19)8-6-10/h1-9,19H,(H,18,20)(H,21,22)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.157 kcal/mol

Physical Properties
Molecular Weight: 409.179 g/mol	logS: -4.49569	SlogP: 2.8523	Reactive groups: 0

Topological Properties
Globularity: 0.0254082	Sterimol/B1: 2.50617	Sterimol/B2: 2.51594	Sterimol/B3: 3.48688
Sterimol/B4: 6.96849	Sterimol/L: 17.0614

Surface and Volume Properties
Accessible surface: 543.899	Positive charged surface: 256.758	Negative charged surface: 287.141	Volume: 288.5
Hydrophobic surface: 407.536	Hydrophilic surface: 136.363

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03195455
PUBCHEM-ZINC05061653