PUBCHEM-ZINC04776034

MMsINC code: MMs03169675

• Type: Neutral
• Formula: C₇H₅IO₄
• SMILES: [I+2]([O-])([O-])c1ccccc1C(O)=O
• InChI: InChI=1/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)

Potential Energy
Epot(MMFF94)=59.7892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.017 g/mol
• logS: -2.04684
• SlogP: -1.2743
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710434
• Sterimol/B1: 3.08146
• Sterimol/B2: 3.15763
• Sterimol/B3: 3.2109
• Sterimol/B4: 5.44336
• Sterimol/L: 9.76015

Surface and Volume Properties

• Accessible surface: 348.264
• Positive charged surface: 172.022
• Negative charged surface: 176.242
• Volume: 160.625
• Hydrophobic surface: 156.313
• Hydrophilic surface: 191.951

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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