PUBCHEM-ZINC06020140

MMsINC code: MMs03495243

• Type: Neutral
• Formula: C₃H₅IO₂
• SMILES: IC(C(O)=O)C
• InChI: InChI=1/C3H5IO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=5.10533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.975 g/mol
• logS: -1.72186
• SlogP: 1.3144
• Reactive groups: 0

Topological Properties

• Globularity: 0.224564
• Sterimol/B1: 2.42422
• Sterimol/B2: 2.82135
• Sterimol/B3: 3.10054
• Sterimol/B4: 5.22001
• Sterimol/L: 8.07971

Surface and Volume Properties

• Accessible surface: 271.63
• Positive charged surface: 109.017
• Negative charged surface: 162.613
• Volume: 105.125
• Hydrophobic surface: 162.977
• Hydrophilic surface: 108.653

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1