PUBCHEM-ZINC05441329

MMsINC code: MMs03269864

• Type: Neutral
• Formula: C₈H₁₄O₄
• SMILES: O(C(=O)CCC(O)=O)CC(C)C
• InChI: InChI=1/C8H14O4/c1-6(2)5-12-8(11)4-3-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)

Potential Energy
Epot(MMFF94)=-0.449139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.196 g/mol
• logS: -0.48914
• SlogP: 1.0504
• Reactive groups: 1

Topological Properties

• Globularity: 0.041863
• Sterimol/B1: 2.49206
• Sterimol/B2: 2.77294
• Sterimol/B3: 3.12583
• Sterimol/B4: 4.2592
• Sterimol/L: 14.2612

Surface and Volume Properties

• Accessible surface: 399.88
• Positive charged surface: 277.601
• Negative charged surface: 122.279
• Volume: 172.375
• Hydrophobic surface: 223.332
• Hydrophilic surface: 176.548

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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