PUBCHEM-ZINC06763328

MMsINC code: MMs03856831

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

Potential Energy
Epot(MMFF94)=5.32857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: 0.03984
• SlogP: 0.2702
• Reactive groups: 1

Topological Properties

• Globularity: 0.0711802
• Sterimol/B1: 2.0879
• Sterimol/B2: 2.55648
• Sterimol/B3: 3.23475
• Sterimol/B4: 4.87012
• Sterimol/L: 11.7546

Surface and Volume Properties

• Accessible surface: 331.962
• Positive charged surface: 238.793
• Negative charged surface: 93.169
• Volume: 134.75
• Hydrophobic surface: 186.683
• Hydrophilic surface: 145.279

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