PUBCHEM-ZINC06031951

MMsINC code: MMs03504620

• Type: Neutral
• Formula: C₅H₈O₃
• SMILES: OC(C=C)(C(O)=O)C
• InChI: InChI=1/C5H8O3/c1-3-5(2,8)4(6)7/h3,8H,1H2,2H3,(H,6,7)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=30.2888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: -0.20728
• SlogP: 0.008
• Reactive groups: 0

Topological Properties

• Globularity: 0.336175
• Sterimol/B1: 2.0796
• Sterimol/B2: 3.11298
• Sterimol/B3: 3.5583
• Sterimol/B4: 4.55125
• Sterimol/L: 8.85107

Surface and Volume Properties

• Accessible surface: 283.405
• Positive charged surface: 162.126
• Negative charged surface: 121.279
• Volume: 111.625
• Hydrophobic surface: 102.489
• Hydrophilic surface: 180.916

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