PUBCHEM-ZINC02564880

MMsINC code: MMs02901762

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: O(C(=O)C(C(O)=O)C)CC
• InChI: InChI=1/C6H10O4/c1-3-10-6(9)4(2)5(7)8/h4H,3H2,1-2H3,(H,7,8)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=5.76193 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: -0.40545
• SlogP: 0.2702
• Reactive groups: 0

Topological Properties

• Globularity: 0.0632016
• Sterimol/B1: 2.83234
• Sterimol/B2: 3.03851
• Sterimol/B3: 3.34295
• Sterimol/B4: 3.842
• Sterimol/L: 11.7093

Surface and Volume Properties

• Accessible surface: 338.681
• Positive charged surface: 230.621
• Negative charged surface: 108.06
• Volume: 136.5
• Hydrophobic surface: 175.749
• Hydrophilic surface: 162.932

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