ALFAAESAR-ZINC02527950

MMsINC code: MMs00023447

• Type: Ionized
• Formula: C₅H₁₄NO+
• SMILES: OCC(C[NH3+])(C)C
• InChI: InChI=1/C5H13NO/c1-5(2,3-6)4-7/h7H,3-4,6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=15.7396 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.173 g/mol
• logS: 0.33972
• SlogP: -0.7532
• Reactive groups: 0

Topological Properties

• Globularity: 0.432726
• Sterimol/B1: 2.13728
• Sterimol/B2: 2.55364
• Sterimol/B3: 4.39448
• Sterimol/B4: 4.58527
• Sterimol/L: 8.85986

Surface and Volume Properties

• Accessible surface: 288.863
• Positive charged surface: 240.591
• Negative charged surface: 48.2717
• Volume: 124.125
• Hydrophobic surface: 154.992
• Hydrophilic surface: 133.871

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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