ALFAAESAR-ZINC01664508

MMsINC code: MMs00021644

• Type: Neutral
• Formula: C₇H₁₂O₃
• SMILES: OC(=O)CCCCC(=O)C
• InChI: InChI=1/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=0.576792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.17 g/mol
• logS: -0.09247
• SlogP: 1.2204
• Reactive groups: 1

Topological Properties

• Globularity: 0.0415546
• Sterimol/B1: 2.37531
• Sterimol/B2: 2.37539
• Sterimol/B3: 3.04413
• Sterimol/B4: 3.60477
• Sterimol/L: 13.1244

Surface and Volume Properties

• Accessible surface: 353.908
• Positive charged surface: 235.507
• Negative charged surface: 118.401
• Volume: 145.875
• Hydrophobic surface: 218.268
• Hydrophilic surface: 135.64

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