PUBCHEM-ZINC02019337

MMsINC code: MMs02854975

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

Potential Energy
Epot(MMFF94)=1.2513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.197 g/mol
• logS: -0.60769
• SlogP: 1.6105
• Reactive groups: 1

Topological Properties

• Globularity: 0.0354501
• Sterimol/B1: 2.37586
• Sterimol/B2: 2.51205
• Sterimol/B3: 2.61117
• Sterimol/B4: 3.52743
• Sterimol/L: 14.2928

Surface and Volume Properties

• Accessible surface: 389.05
• Positive charged surface: 267.915
• Negative charged surface: 121.135
• Volume: 161.25
• Hydrophobic surface: 249.507
• Hydrophilic surface: 139.543

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