NCID-ZINC01587896

MMsINC code: MMs02243584

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: OC(=O)C(CC)(C(O)=O)C
• InChI: InChI=1/C6H10O4/c1-3-6(2,4(7)8)5(9)10/h3H2,1-2H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=8.21077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: -0.3829
• SlogP: 0.5719
• Reactive groups: 0

Topological Properties

• Globularity: 0.554843
• Sterimol/B1: 2.32779
• Sterimol/B2: 2.90572
• Sterimol/B3: 3.99121
• Sterimol/B4: 6.12923
• Sterimol/L: 9.0319

Surface and Volume Properties

• Accessible surface: 307.712
• Positive charged surface: 190.099
• Negative charged surface: 117.613
• Volume: 129.625
• Hydrophobic surface: 121.299
• Hydrophilic surface: 186.413

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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