PUBCHEM-ZINC05820094

MMsINC code: MMs03399110

• Type: Neutral
• Formula: C₈H₁₄O₃
• SMILES: OC(=O)CC(=O)CCCCC
• InChI: InChI=1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=5.96138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.197 g/mol
• logS: -1.55444
• SlogP: 1.6105
• Reactive groups: 1

Topological Properties

• Globularity: 0.034924
• Sterimol/B1: 2.37536
• Sterimol/B2: 2.37594
• Sterimol/B3: 2.60705
• Sterimol/B4: 3.41334
• Sterimol/L: 14.3183

Surface and Volume Properties

• Accessible surface: 379.261
• Positive charged surface: 270.929
• Negative charged surface: 108.331
• Volume: 163.375
• Hydrophobic surface: 233.643
• Hydrophilic surface: 145.618

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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