PUBCHEM-ZINC01850405

MMsINC code: MMs02825531

• Type: Ionized
• Formula: C₇H₁₁O₄-
• SMILES: O(C(C)C)C(=O)CCC(=O)[O-]
• InChI: InChI=1/C7H12O4/c1-5(2)11-7(10)4-3-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=1.83756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.161 g/mol
• logS: -0.67326
• SlogP: -0.5319
• Reactive groups: 1

Topological Properties

• Globularity: 0.0773368
• Sterimol/B1: 2.33854
• Sterimol/B2: 2.73152
• Sterimol/B3: 3.24647
• Sterimol/B4: 4.68332
• Sterimol/L: 12.5068

Surface and Volume Properties

• Accessible surface: 366.413
• Positive charged surface: 225.032
• Negative charged surface: 141.381
• Volume: 151.375
• Hydrophobic surface: 196.724
• Hydrophilic surface: 169.689

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