NCID-ZINC05064373

MMsINC code: MMs02435757

• Type: Neutral
• Formula: C₅H₈O₄
• SMILES: O1CCOC1(C(O)=O)C
• InChI: InChI=1/C5H8O4/c1-5(4(6)7)8-2-3-9-5/h2-3H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=39.3034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.115 g/mol
• logS: -0.40367
• SlogP: -0.166
• Reactive groups: 0

Topological Properties

• Globularity: 0.213183
• Sterimol/B1: 2.10217
• Sterimol/B2: 2.82051
• Sterimol/B3: 3.23702
• Sterimol/B4: 4.83984
• Sterimol/L: 8.73839

Surface and Volume Properties

• Accessible surface: 292.979
• Positive charged surface: 204.018
• Negative charged surface: 88.9613
• Volume: 115.25
• Hydrophobic surface: 161.488
• Hydrophilic surface: 131.491

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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