ACROSORGANICS-ZINC01577168

MMsINC code: MMs00009420

• Type: Ionized
• Formula: C₃H₄IO₂-
• SMILES: ICCC(=O)[O-]
• InChI: InChI=1/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=-1.21415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.967 g/mol
• logS: -1.53702
• SlogP: -0.4386
• Reactive groups: 1

Topological Properties

• Globularity: 0.141508
• Sterimol/B1: 2.36872
• Sterimol/B2: 2.36956
• Sterimol/B3: 2.51308
• Sterimol/B4: 3.79755
• Sterimol/L: 9.54687

Surface and Volume Properties

• Accessible surface: 269.557
• Positive charged surface: 94.8484
• Negative charged surface: 174.709
• Volume: 102.5
• Hydrophobic surface: 173.475
• Hydrophilic surface: 96.082

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