ALFAAESAR-ZINC01622047

MMsINC code: MMs00021530

• Type: Neutral
• Formula: C₆H₁₃NO₂
• SMILES: O(C(=O)CN)CCCC
• InChI: InChI=1/C6H13NO2/c1-2-3-4-9-6(8)5-7/h2-5,7H2,1H3

Potential Energy
Epot(MMFF94)=22.6768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: -0.73427
• SlogP: 0.2884
• Reactive groups: 1

Topological Properties

• Globularity: 0.0386028
• Sterimol/B1: 2.42635
• Sterimol/B2: 2.46137
• Sterimol/B3: 2.56212
• Sterimol/B4: 3.50077
• Sterimol/L: 13.0888

Surface and Volume Properties

• Accessible surface: 353.698
• Positive charged surface: 275.423
• Negative charged surface: 78.2748
• Volume: 141.375
• Hydrophobic surface: 220.713
• Hydrophilic surface: 132.985

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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