PUBCHEM-ZINC04975729

MMsINC code: MMs03186932

• Type: Ionized
• Formula: C₆H₁₁O₃-
• SMILES: OC(C(C)(C)C)C(=O)[O-]
• InChI: InChI=1/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=33.2272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.151 g/mol
• logS: -0.57681
• SlogP: -0.8567
• Reactive groups: 0

Topological Properties

• Globularity: 0.481027
• Sterimol/B1: 1.98081
• Sterimol/B2: 3.24025
• Sterimol/B3: 3.97192
• Sterimol/B4: 4.74892
• Sterimol/L: 8.81576

Surface and Volume Properties

• Accessible surface: 298.676
• Positive charged surface: 179.968
• Negative charged surface: 118.709
• Volume: 130.25
• Hydrophobic surface: 148.985
• Hydrophilic surface: 149.691

Pharmacophoric Properties

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