PUBCHEM-ZINC01529702

MMsINC code: MMs02812999

• Type: Neutral
• Formula: C₅H₈O₄
• SMILES: OC(CC(=O)C(O)=O)C
• InChI: InChI=1/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=20.6768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.115 g/mol
• logS: 0.07568
• SlogP: -0.589
• Reactive groups: 0

Topological Properties

• Globularity: 0.067915
• Sterimol/B1: 2.56546
• Sterimol/B2: 2.59681
• Sterimol/B3: 2.68295
• Sterimol/B4: 3.8262
• Sterimol/L: 10.7126

Surface and Volume Properties

• Accessible surface: 302.711
• Positive charged surface: 189.308
• Negative charged surface: 113.404
• Volume: 117.875
• Hydrophobic surface: 101.798
• Hydrophilic surface: 200.913

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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