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MMsINC code: MMs03151159

Type: Neutral
Formula: C₉H₆INO₂

SMILES:

Ic1cc(cc2[nH]ccc12)C(O)=O

InChI:

InChI=1/C9H6INO2/c10-7-3-5(9(12)13)4-8-6(7)1-2-11-8/h1-4,11H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7523 kcal/mol

Physical Properties
Molecular Weight: 287.056 g/mol	logS: -2.6357	SlogP: 2.4707	Reactive groups: 0

Topological Properties
Globularity: 1.36173e-07	Sterimol/B1: 2.35754	Sterimol/B2: 2.35846	Sterimol/B3: 4.41685
Sterimol/B4: 5.26832	Sterimol/L: 11.715

Surface and Volume Properties
Accessible surface: 381.557	Positive charged surface: 152.526	Negative charged surface: 224.018	Volume: 181.375
Hydrophobic surface: 230.893	Hydrophilic surface: 150.664

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03151160
PUBCHEM-ZINC04670957