ALFAAESAR-ZINC01622047

MMsINC code: MMs00021531

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: O(C(=O)C[NH3+])CCCC
• InChI: InChI=1/C6H13NO2/c1-2-3-4-9-6(8)5-7/h2-5,7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=9.61481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: -0.70988
• SlogP: -0.4284
• Reactive groups: 1

Topological Properties

• Globularity: 0.0391429
• Sterimol/B1: 2.38343
• Sterimol/B2: 2.38519
• Sterimol/B3: 2.39474
• Sterimol/B4: 3.66558
• Sterimol/L: 13.0621

Surface and Volume Properties

• Accessible surface: 360.426
• Positive charged surface: 298.076
• Negative charged surface: 62.3507
• Volume: 144.375
• Hydrophobic surface: 213.613
• Hydrophilic surface: 146.813

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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