NCID-ZINC04683160

MMsINC code: MMs02392813

• Type: Ionized
• Formula: C₅H₅O₂-
• SMILES: O=C([O-])\C=C/C=C
• InChI: InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1/b4-3-

Potential Energy
Epot(MMFF94)=6.84522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 97.093 g/mol
• logS: -1.47578
• SlogP: -0.5215
• Reactive groups: 0

Topological Properties

• Globularity: 6.73986e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09791
• Sterimol/B3: 3.37763
• Sterimol/B4: 3.37777
• Sterimol/L: 9.74309

Surface and Volume Properties

• Accessible surface: 265.207
• Positive charged surface: 113.876
• Negative charged surface: 151.331
• Volume: 99.5
• Hydrophobic surface: 119.402
• Hydrophilic surface: 145.805

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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