PUBCHEM-ZINC06442610

MMsINC code: MMs03732587

• Type: Neutral
• Formula: C₅H₈O₄
• SMILES: O(C(=O)C(C(O)=O)C)C
• InChI: InChI=1/C5H8O4/c1-3(4(6)7)5(8)9-2/h3H,1-2H3,(H,6,7)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=7.97284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.115 g/mol
• logS: -0.07824
• SlogP: -0.1199
• Reactive groups: 0

Topological Properties

• Globularity: 0.0804934
• Sterimol/B1: 2.21487
• Sterimol/B2: 2.56272
• Sterimol/B3: 3.27803
• Sterimol/B4: 5.1076
• Sterimol/L: 10.2909

Surface and Volume Properties

• Accessible surface: 301.035
• Positive charged surface: 215.238
• Negative charged surface: 85.797
• Volume: 117.125
• Hydrophobic surface: 161.756
• Hydrophilic surface: 139.279

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