PUBCHEM-ZINC03869555

MMsINC code: MMs03078649

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: OC(CC(=O)C)CC(O)=O
• InChI: InChI=1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=9.22747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: 0.51361
• SlogP: -0.1989
• Reactive groups: 1

Topological Properties

• Globularity: 0.0823634
• Sterimol/B1: 2.5148
• Sterimol/B2: 2.86185
• Sterimol/B3: 3.14383
• Sterimol/B4: 3.4069
• Sterimol/L: 11.7912

Surface and Volume Properties

• Accessible surface: 331.597
• Positive charged surface: 210.597
• Negative charged surface: 121
• Volume: 135.125
• Hydrophobic surface: 164.994
• Hydrophilic surface: 166.603

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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