ASINEX-ZINC02555557

MMsINC code: MMs00274736

• Type: Neutral
• Formula: C₆H₈O₃
• SMILES: OC(C#CC(O)=O)(C)C
• InChI: InChI=1/C6H8O3/c1-6(2,9)4-3-5(7)8/h9H,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=1.68425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.127 g/mol
• logS: -0.9665
• SlogP: -0.154692
• Reactive groups: 0

Topological Properties

• Globularity: 0.121082
• Sterimol/B1: 2.26129
• Sterimol/B2: 2.88884
• Sterimol/B3: 3.63343
• Sterimol/B4: 4.92913
• Sterimol/L: 10.2438

Surface and Volume Properties

• Accessible surface: 323.007
• Positive charged surface: 178.994
• Negative charged surface: 144.014
• Volume: 124
• Hydrophobic surface: 123.761
• Hydrophilic surface: 199.246

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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