PUBCHEM-ZINC04521668

MMsINC code: MMs03127885

• Type: Neutral
• Formula: C₅H₈O₂
• SMILES: OC(=O)C(C=C)C
• InChI: InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3-4H,1H2,2H3,(H,6,7)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=11.1238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.47975
• SlogP: 0.8931
• Reactive groups: 0

Topological Properties

• Globularity: 0.205169
• Sterimol/B1: 2.21933
• Sterimol/B2: 2.87487
• Sterimol/B3: 2.97217
• Sterimol/B4: 5.05402
• Sterimol/L: 9.00727

Surface and Volume Properties

• Accessible surface: 276.321
• Positive charged surface: 168.506
• Negative charged surface: 107.815
• Volume: 104.75
• Hydrophobic surface: 122.978
• Hydrophilic surface: 153.343

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1