ACROSORGANICS-ZINC01577168

MMsINC code: MMs00009419

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

Potential Energy
Epot(MMFF94)=-6.75689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.975 g/mol
• logS: -1.27657
• SlogP: 0.8961
• Reactive groups: 1

Topological Properties

• Globularity: 0.0961609
• Sterimol/B1: 2.37504
• Sterimol/B2: 2.37533
• Sterimol/B3: 2.40875
• Sterimol/B4: 3.69252
• Sterimol/L: 9.98611

Surface and Volume Properties

• Accessible surface: 276.364
• Positive charged surface: 118.539
• Negative charged surface: 157.825
• Volume: 104.875
• Hydrophobic surface: 178.463
• Hydrophilic surface: 97.901

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