ACROSORGANICS-ZINC03860524

MMsINC code: MMs00015435

• Type: Neutral
• Formula: C₂H₃IO₂
• SMILES: ICC(O)=O
• InChI: InChI=1/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)

Potential Energy
Epot(MMFF94)=3.90377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.948 g/mol
• logS: -1.39465
• SlogP: 0.506
• Reactive groups: 1

Topological Properties

• Globularity: 0.09034
• Sterimol/B1: 2.10896
• Sterimol/B2: 2.37475
• Sterimol/B3: 2.37536
• Sterimol/B4: 3.84255
• Sterimol/L: 8.54121

Surface and Volume Properties

• Accessible surface: 246.029
• Positive charged surface: 96.3618
• Negative charged surface: 149.667
• Volume: 86.875
• Hydrophobic surface: 148.987
• Hydrophilic surface: 97.042

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