NCID-ZINC01685252

MMsINC code: MMs02318465

• Type: Neutral
• Formula: C₈H₁₂O₄
• SMILES: OC(=O)CCC(=O)CCC(=O)C
• InChI: InChI=1/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)

Potential Energy
Epot(MMFF94)=-0.581181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.18 g/mol
• logS: 0.21588
• SlogP: 0.7895
• Reactive groups: 1

Topological Properties

• Globularity: 0.029362
• Sterimol/B1: 2.37585
• Sterimol/B2: 2.51208
• Sterimol/B3: 2.93458
• Sterimol/B4: 3.64782
• Sterimol/L: 14.3661

Surface and Volume Properties

• Accessible surface: 385.03
• Positive charged surface: 249.559
• Negative charged surface: 135.47
• Volume: 162.75
• Hydrophobic surface: 219.663
• Hydrophilic surface: 165.367

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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