ALFAAESAR-ZINC01693559

MMsINC code: MMs00021919

• Type: Neutral
• Formula: C₄H₈O₃
• SMILES: OC(CC)C(O)=O
• InChI: InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=9.45742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.105 g/mol
• logS: 0.08718
• SlogP: -0.1581
• Reactive groups: 0

Topological Properties

• Globularity: 0.151207
• Sterimol/B1: 2.6847
• Sterimol/B2: 2.93669
• Sterimol/B3: 2.99726
• Sterimol/B4: 3.81741
• Sterimol/L: 8.7178

Surface and Volume Properties

• Accessible surface: 268.549
• Positive charged surface: 173.435
• Negative charged surface: 95.114
• Volume: 98.5
• Hydrophobic surface: 107.805
• Hydrophilic surface: 160.744

Pharmacophoric Properties

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