PUBCHEM-ZINC06032434

MMsINC code: MMs03505153

• Type: Neutral
• Formula: C₅H₈O₃
• SMILES: OC(=O)C(C(=O)C)C
• InChI: InChI=1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=6.29932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: -0.00878
• SlogP: 0.2961
• Reactive groups: 0

Topological Properties

• Globularity: 0.158548
• Sterimol/B1: 2.11031
• Sterimol/B2: 2.85068
• Sterimol/B3: 3.12804
• Sterimol/B4: 5.01808
• Sterimol/L: 9.15193

Surface and Volume Properties

• Accessible surface: 283.249
• Positive charged surface: 170.605
• Negative charged surface: 112.644
• Volume: 111.25
• Hydrophobic surface: 143.881
• Hydrophilic surface: 139.368

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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