PUBCHEM-ZINC02564717

MMsINC code: MMs02901707

• Type: Neutral
• Formula: C₈H₁₄O₄
• SMILES: O(C(C)(C)C)C(=O)CCC(O)=O
• InChI: InChI=1/C8H14O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10)

Potential Energy
Epot(MMFF94)=16.3753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.196 g/mol
• logS: -0.74002
• SlogP: 1.1929
• Reactive groups: 1

Topological Properties

• Globularity: 0.104194
• Sterimol/B1: 2.22167
• Sterimol/B2: 2.37473
• Sterimol/B3: 4.01818
• Sterimol/B4: 4.8745
• Sterimol/L: 13.0217

Surface and Volume Properties

• Accessible surface: 384.086
• Positive charged surface: 254.462
• Negative charged surface: 129.624
• Volume: 170.375
• Hydrophobic surface: 209.33
• Hydrophilic surface: 174.756

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