MMsINC Database Search


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MMsINC code: MMs00107472

Type: Neutral
Formula: C₉H₈INO₃

SMILES:

Ic1cc(C(O)=O)c(NC(=O)C)cc1

InChI:

InChI=1/C9H8INO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1034 kcal/mol

Physical Properties
Molecular Weight: 305.071 g/mol	logS: -2.55525	SlogP: 1.9478	Reactive groups: 0

Topological Properties
Globularity: 0.0248184	Sterimol/B1: 2.48894	Sterimol/B2: 2.52406	Sterimol/B3: 4.45879
Sterimol/B4: 5.37217	Sterimol/L: 12.8652

Surface and Volume Properties
Accessible surface: 404.029	Positive charged surface: 182.147	Negative charged surface: 221.883	Volume: 194.125
Hydrophobic surface: 277.719	Hydrophilic surface: 126.31

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00107473
ASINEX-ZINC00281811