ALFAAESAR-ZINC00157860

MMsINC code: MMs00020352

• Type: Neutral
• Formula: C₅H₆O₃
• SMILES: OC(=O)\C=C\C(=O)C
• InChI: InChI=1/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2+

Potential Energy
Epot(MMFF94)=0.333108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.1 g/mol
• logS: -0.43091
• SlogP: 0.2162
• Reactive groups: 1

Topological Properties

• Globularity: 0.0192114
• Sterimol/B1: 2.37485
• Sterimol/B2: 2.37526
• Sterimol/B3: 2.97207
• Sterimol/B4: 3.72067
• Sterimol/L: 10.6235

Surface and Volume Properties

• Accessible surface: 286.3
• Positive charged surface: 149.306
• Negative charged surface: 136.994
• Volume: 106.5
• Hydrophobic surface: 142.303
• Hydrophilic surface: 143.997

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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