PUBCHEM-ZINC02037375

MMsINC code: MMs02861899

• Type: Neutral
• Formula: C₅H₈O₂
• SMILES: OC(=O)C\C=C\C
• InChI: InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+

Potential Energy
Epot(MMFF94)=9.01792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.60838
• SlogP: 1.0372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0803355
• Sterimol/B1: 2.17915
• Sterimol/B2: 2.95167
• Sterimol/B3: 2.9649
• Sterimol/B4: 3.21574
• Sterimol/L: 10.1799

Surface and Volume Properties

• Accessible surface: 283.303
• Positive charged surface: 185.596
• Negative charged surface: 97.7071
• Volume: 104
• Hydrophobic surface: 159.228
• Hydrophilic surface: 124.075

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