PUBCHEM-ZINC02378792

MMsINC code: MMs02885781

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

Potential Energy
Epot(MMFF94)=0.370345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.197 g/mol
• logS: -0.29424
• SlogP: 1.6105
• Reactive groups: 1

Topological Properties

• Globularity: 0.034979
• Sterimol/B1: 2.37494
• Sterimol/B2: 2.3757
• Sterimol/B3: 2.69529
• Sterimol/B4: 3.53969
• Sterimol/L: 14.4385

Surface and Volume Properties

• Accessible surface: 383.173
• Positive charged surface: 271.147
• Negative charged surface: 112.026
• Volume: 161.75
• Hydrophobic surface: 233.978
• Hydrophilic surface: 149.195

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