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ACROSORGANICS-ZINC02562423

MMsINC code: MMs00014367

Type: Neutral
Formula: C₈H₇IO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4852 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: 0.0240718	Sterimol/B1: 2.39513	Sterimol/B2: 2.39692	Sterimol/B3: 2.50569
Sterimol/B4: 6.46572	Sterimol/L: 10.4386

Surface and Volume Properties
Accessible surface: 346.03	Positive charged surface: 151.402	Negative charged surface: 194.628	Volume: 162
Hydrophobic surface: 261.244	Hydrophilic surface: 84.786

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

MMs00014368
ACROSORGANICS-ZINC02562423