PUBCHEM-ZINC02564717

MMsINC code: MMs02901708

• Type: Ionized
• Formula: C₈H₁₃O₄-
• 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)/p-1

Potential Energy
Epot(MMFF94)=11.4579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.188 g/mol
• logS: -1.00047
• SlogP: -0.1418
• Reactive groups: 1

Topological Properties

• Globularity: 0.129759
• Sterimol/B1: 2.37418
• Sterimol/B2: 2.56531
• Sterimol/B3: 4.17474
• Sterimol/B4: 4.92334
• Sterimol/L: 12.5147

Surface and Volume Properties

• Accessible surface: 382.058
• Positive charged surface: 237.213
• Negative charged surface: 144.845
• Volume: 168.625
• Hydrophobic surface: 213.227
• Hydrophilic surface: 168.831

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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