ALFAAESAR-ZINC02390294

MMsINC code: MMs00023167

• Type: Neutral
• Formula: C₅H₈O₂
• SMILES: OC(=O)CC1CC1
• InChI: InChI=1/C5H8O2/c6-5(7)3-4-1-2-4/h4H,1-3H2,(H,6,7)

Potential Energy
Epot(MMFF94)=15.1427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.72391
• SlogP: 0.8711
• Reactive groups: 0

Topological Properties

• Globularity: 0.152057
• Sterimol/B1: 2.27312
• Sterimol/B2: 2.54113
• Sterimol/B3: 3.52444
• Sterimol/B4: 3.56694
• Sterimol/L: 9.29178

Surface and Volume Properties

• Accessible surface: 277.982
• Positive charged surface: 177.661
• Negative charged surface: 100.321
• Volume: 102.25
• Hydrophobic surface: 136.117
• Hydrophilic surface: 141.865

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