PUBCHEM-ZINC01532684

MMsINC code: MMs02813692

• Type: Neutral
• Formula: C₅H₈O₃
• SMILES: OC(=O)C(=O)CCC
• InChI: InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=16.0027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: -0.64208
• SlogP: 0.4402
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553641
• Sterimol/B1: 2.37471
• Sterimol/B2: 2.37585
• Sterimol/B3: 2.95347
• Sterimol/B4: 3.64386
• Sterimol/L: 10.7078

Surface and Volume Properties

• Accessible surface: 291.115
• Positive charged surface: 184.195
• Negative charged surface: 106.919
• Volume: 110.75
• Hydrophobic surface: 128.236
• Hydrophilic surface: 162.879

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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