PUBCHEM-ZINC05441329

MMsINC code: MMs03269865

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

Potential Energy
Epot(MMFF94)=3.22358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.188 g/mol
• logS: -0.74959
• SlogP: -0.2843
• Reactive groups: 1

Topological Properties

• Globularity: 0.0503165
• Sterimol/B1: 2.70229
• Sterimol/B2: 2.80387
• Sterimol/B3: 3.18867
• Sterimol/B4: 4.20578
• Sterimol/L: 13.8477

Surface and Volume Properties

• Accessible surface: 397.628
• Positive charged surface: 254.246
• Negative charged surface: 143.382
• Volume: 169.625
• Hydrophobic surface: 223.124
• Hydrophilic surface: 174.504

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