NCID-ZINC01599024

MMsINC code: MMs02252432

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: O(C(C(O)=O)C)C(=O)CC
• InChI: InChI=1/C6H10O4/c1-3-5(7)10-4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=9.22734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: -0.53089
• SlogP: 0.4127
• Reactive groups: 1

Topological Properties

• Globularity: 0.0811786
• Sterimol/B1: 2.56075
• Sterimol/B2: 3.3126
• Sterimol/B3: 3.58492
• Sterimol/B4: 3.71828
• Sterimol/L: 11.584

Surface and Volume Properties

• Accessible surface: 339.002
• Positive charged surface: 217.232
• Negative charged surface: 121.77
• Volume: 137
• Hydrophobic surface: 170.217
• Hydrophilic surface: 168.785

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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