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ALFAAESAR-ZINC04521603

MMsINC code: MMs00024864

Type: Neutral
Formula: C₇H₅IO₃

SMILES:

[I+]([O-])c1ccccc1C(O)=O

InChI:

InChI=1/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3221 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 264.018 g/mol	logS: -2.19632	SlogP: -3.0813	Reactive groups: 0

Topological Properties
Globularity: 0.0346587	Sterimol/B1: 2.61479	Sterimol/B2: 2.85826	Sterimol/B3: 3.04471
Sterimol/B4: 6.51458	Sterimol/L: 9.60511

Surface and Volume Properties
Accessible surface: 342.187	Positive charged surface: 192.814	Negative charged surface: 149.373	Volume: 154.125
Hydrophobic surface: 159.087	Hydrophilic surface: 183.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00024865
ALFAAESAR-ZINC04521603