PUBCHEM-ZINC05157892

MMsINC code: MMs03214240

• Type: Neutral
• Formula: C₅H₈O₃
• SMILES: OC(CC=C)C(O)=O
• InChI: InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2,4,6H,1,3H2,(H,7,8)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=17.4155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: -0.07544
• SlogP: 0.008
• Reactive groups: 0

Topological Properties

• Globularity: 0.093352
• Sterimol/B1: 2.65579
• Sterimol/B2: 2.8902
• Sterimol/B3: 3.07724
• Sterimol/B4: 4.18813
• Sterimol/L: 9.81165

Surface and Volume Properties

• Accessible surface: 290.679
• Positive charged surface: 169.032
• Negative charged surface: 121.647
• Volume: 111.625
• Hydrophobic surface: 103.769
• Hydrophilic surface: 186.91

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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