NCID-ZINC01557704

MMsINC code: MMs02220826

• Type: Ionized
• Formula: C₈H₁₁O₄-
• SMILES: O=C(CC(=O)C)CCCC(=O)[O-]
• InChI: InChI=1/C8H12O4/c1-6(9)5-7(10)3-2-4-8(11)12/h2-5H2,1H3,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=3.84906 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.172 g/mol
• logS: -0.36442
• SlogP: -0.5452
• Reactive groups: 1

Topological Properties

• Globularity: 0.0613225
• Sterimol/B1: 2.54471
• Sterimol/B2: 2.57296
• Sterimol/B3: 3.27129
• Sterimol/B4: 4.42076
• Sterimol/L: 13.2889

Surface and Volume Properties

• Accessible surface: 376.835
• Positive charged surface: 213.87
• Negative charged surface: 162.965
• Volume: 161.625
• Hydrophobic surface: 205.834
• Hydrophilic surface: 171.001

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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