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ACROSORGANICS-ZINC00167226

MMsINC code: MMs00006422

Type: Ionized
Formula: C₇H₄IO₂-

SMILES:

Ic1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9316 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 247.011 g/mol	logS: -2.60625	SlogP: 0.6547	Reactive groups: 0

Topological Properties
Globularity: 1.66864e-08	Sterimol/B1: 2.35763	Sterimol/B2: 2.35837	Sterimol/B3: 2.49955
Sterimol/B4: 6.36052	Sterimol/L: 9.98656

Surface and Volume Properties
Accessible surface: 326.676	Positive charged surface: 92.6816	Negative charged surface: 233.994	Volume: 148.125
Hydrophobic surface: 238.22	Hydrophilic surface: 88.456

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

search links for this molecule:

Parent related molecule:

MMs00006421
ACROSORGANICS-ZINC00167226