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CHEMSTAR-ZINC04014501

MMsINC code: MMs01086530

Type: Neutral
Formula: C₇H₄I₂O₂

SMILES:

Ic1ccc(I)cc1C(O)=O

InChI:

InChI=1/C7H4I2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3216 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.915 g/mol	logS: -3.33732	SlogP: 2.594	Reactive groups: 0

Topological Properties
Globularity: 1.95531e-07	Sterimol/B1: 2.35754	Sterimol/B2: 2.35892	Sterimol/B3: 5.30677
Sterimol/B4: 5.35865	Sterimol/L: 9.96195

Surface and Volume Properties
Accessible surface: 373.459	Positive charged surface: 109.108	Negative charged surface: 264.351	Volume: 177.5
Hydrophobic surface: 293.458	Hydrophilic surface: 80.001

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

MMs01086531
CHEMSTAR-ZINC04014501