MDPI-ZINC04264724

MMsINC code: MMs02185025

• Type: Neutral
• Formula: C₄H₆I₂O₂
• SMILES: ICC(C(O)=O)CI
• InChI: InChI=1/C4H6I2O2/c5-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8)

Potential Energy
Epot(MMFF94)=7.20406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.898 g/mol
• logS: -2.9594
• SlogP: 1.5572
• Reactive groups: 1

Topological Properties

• Globularity: 0.189053
• Sterimol/B1: 2.78178
• Sterimol/B2: 2.87026
• Sterimol/B3: 3.04927
• Sterimol/B4: 5.75554
• Sterimol/L: 9.91274

Surface and Volume Properties

• Accessible surface: 334.593
• Positive charged surface: 118.039
• Negative charged surface: 216.554
• Volume: 153.125
• Hydrophobic surface: 256.73
• Hydrophilic surface: 77.863

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