ALFAAESAR-ZINC00395642

MMsINC code: MMs00020934

• Type: Neutral
• Formula: C₅H₁₀O₃
• SMILES: OC(CC(O)=O)(C)C
• InChI: InChI=1/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

Potential Energy
Epot(MMFF94)=13.7586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.132 g/mol
• logS: 0.07982
• SlogP: 0.232
• Reactive groups: 0

Topological Properties

• Globularity: 0.24561
• Sterimol/B1: 2.07994
• Sterimol/B2: 2.54114
• Sterimol/B3: 4.00995
• Sterimol/B4: 4.52527
• Sterimol/L: 9.38384

Surface and Volume Properties

• Accessible surface: 286.839
• Positive charged surface: 191.436
• Negative charged surface: 95.4025
• Volume: 113.75
• Hydrophobic surface: 125.981
• Hydrophilic surface: 160.858

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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