NCID-ZINC04714960

MMsINC code: MMs02395884

• Type: Neutral
• Formula: C₅H₇IO₂
• SMILES: IC(C(=O)C)C(=O)C
• InChI: InChI=1/C5H7IO2/c1-3(7)5(6)4(2)8/h5H,1-2H3

Potential Energy
Epot(MMFF94)=19.9122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 226.013 g/mol
• logS: -2.07623
• SlogP: 1.3879
• Reactive groups: 0

Topological Properties

• Globularity: 0.213631
• Sterimol/B1: 2.78678
• Sterimol/B2: 2.86955
• Sterimol/B3: 3.53473
• Sterimol/B4: 5.25712
• Sterimol/L: 8.89503

Surface and Volume Properties

• Accessible surface: 309.438
• Positive charged surface: 126.708
• Negative charged surface: 182.729
• Volume: 133.75
• Hydrophobic surface: 244.709
• Hydrophilic surface: 64.729

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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