MDPI-ZINC04264724

MMsINC code: MMs02185026

• Type: Ionized
• Formula: C₄H₅I₂O₂-
• SMILES: ICC(C(=O)[O-])CI
• InChI: InChI=1/C4H6I2O2/c5-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=2.81429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.89 g/mol
• logS: -3.21985
• SlogP: 0.2225
• Reactive groups: 1

Topological Properties

• Globularity: 0.367095
• Sterimol/B1: 2.86957
• Sterimol/B2: 3.30029
• Sterimol/B3: 4.0579
• Sterimol/B4: 4.26773
• Sterimol/L: 10.0049

Surface and Volume Properties

• Accessible surface: 336.511
• Positive charged surface: 79.4428
• Negative charged surface: 257.069
• Volume: 151.75
• Hydrophobic surface: 261.424
• Hydrophilic surface: 75.087

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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