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ACROSORGANICS-ZINC00336287

MMsINC code: MMs00006757

Type: Neutral
Formula: C₈H₇IO₂

SMILES:

Ic1cc(ccc1C)C(O)=O

InChI:

InChI=1/C8H7IO2/c1-5-2-3-6(8(10)11)4-7(5)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)=30.4446 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 262.046 g/mol	logS: -2.50627	SlogP: 2.29782	Reactive groups: 0

Topological Properties
Globularity: 0.0148805	Sterimol/B1: 2.36937	Sterimol/B2: 2.51228	Sterimol/B3: 3.78331
Sterimol/B4: 5.32317	Sterimol/L: 10.7064

Surface and Volume Properties
Accessible surface: 358.313	Positive charged surface: 150.354	Negative charged surface: 207.959	Volume: 165.125
Hydrophobic surface: 260.301	Hydrophilic surface: 98.012

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00006758
ACROSORGANICS-ZINC00336287