ALFAAESAR-ZINC01671851

MMsINC code: MMs00021696

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

Potential Energy
Epot(MMFF94)=-2.39743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: -0.07658
• SlogP: -0.4284
• Reactive groups: 1

Topological Properties

• Globularity: 0.0400819
• Sterimol/B1: 2.29117
• Sterimol/B2: 2.37999
• Sterimol/B3: 2.38218
• Sterimol/B4: 3.88317
• Sterimol/L: 13.0521

Surface and Volume Properties

• Accessible surface: 359.28
• Positive charged surface: 298.151
• Negative charged surface: 61.129
• Volume: 141.875
• Hydrophobic surface: 212.895
• Hydrophilic surface: 146.385

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