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ACROSORGANICS-ZINC02562423

MMsINC code: MMs00014368

Type: Ionized
Formula: C₈H₆IO₂-

SMILES:

Ic1cccc(C(=O)[O-])c1C

InChI:

InChI=1/C8H7IO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5728 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 261.038 g/mol	logS: -2.76672	SlogP: 0.96312	Reactive groups: 0

Topological Properties
Globularity: 0.0492757	Sterimol/B1: 2.36114	Sterimol/B2: 2.76821	Sterimol/B3: 4.63743
Sterimol/B4: 5.8306	Sterimol/L: 8.83538

Surface and Volume Properties
Accessible surface: 345.88	Positive charged surface: 117.482	Negative charged surface: 228.397	Volume: 163.125
Hydrophobic surface: 265.326	Hydrophilic surface: 80.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00014367
ACROSORGANICS-ZINC02562423