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ALFAAESAR-ZINC00096394

MMsINC code: MMs00019582

Type: Neutral
Formula: C₈H₇IO₃

SMILES:

Ic1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C8H7IO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4792 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 278.045 g/mol	logS: -2.39618	SlogP: 1.998	Reactive groups: 0

Topological Properties
Globularity: 0.0121982	Sterimol/B1: 2.37347	Sterimol/B2: 2.37692	Sterimol/B3: 3.48611
Sterimol/B4: 6.09949	Sterimol/L: 12.0403

Surface and Volume Properties
Accessible surface: 379.519	Positive charged surface: 191.454	Negative charged surface: 188.065	Volume: 174.25
Hydrophobic surface: 279.894	Hydrophilic surface: 99.625

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

MMs00019583
ALFAAESAR-ZINC00096394