NCID-ZINC04714960

MMsINC code: MMs02395886

• Type: Tautomer
• Formula: C₅H₇IO₂
• SMILES: I\C(=C(/O)\C)\C(=O)C
• InChI: InChI=1/C5H7IO2/c1-3(7)5(6)4(2)8/h7H,1-2H3/b5-3+

Potential Energy
Epot(MMFF94)=47.9989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 226.013 g/mol
• logS: -1.99033
• SlogP: 1.9088
• Reactive groups: 1

Topological Properties

• Globularity: 0.0458609
• Sterimol/B1: 2.52979
• Sterimol/B2: 2.59123
• Sterimol/B3: 4.04692
• Sterimol/B4: 4.15476
• Sterimol/L: 9.32704

Surface and Volume Properties

• Accessible surface: 309.486
• Positive charged surface: 135.95
• Negative charged surface: 173.535
• Volume: 133
• Hydrophobic surface: 232.53
• Hydrophilic surface: 76.956

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