PUBCHEM-ZINC05975810

MMsINC code: MMs03471286

• Type: Neutral
• Formula: C₅H₆O₃
• SMILES: OC(=O)C(=O)\C=C\C
• InChI: InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2+

Potential Energy
Epot(MMFF94)=27.6367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.1 g/mol
• logS: -0.74436
• SlogP: 0.2162
• Reactive groups: 1

Topological Properties

• Globularity: 0.0191875
• Sterimol/B1: 2.37491
• Sterimol/B2: 2.3752
• Sterimol/B3: 3.00723
• Sterimol/B4: 3.68869
• Sterimol/L: 10.6068

Surface and Volume Properties

• Accessible surface: 283.103
• Positive charged surface: 150.851
• Negative charged surface: 132.252
• Volume: 106.25
• Hydrophobic surface: 125.687
• Hydrophilic surface: 157.416

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