PUBCHEM-ZINC01532806

MMsINC code: MMs02813730

• Type: Ionized
• Formula: C₅H₁₃N₂O+
• SMILES: O=C(N)CCCC[NH3+]
• InChI: InChI=1/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1

Potential Energy
Epot(MMFF94)=-6.1963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.172 g/mol
• logS: 0.17847
• SlogP: -1.1161
• Reactive groups: 0

Topological Properties

• Globularity: 0.0505882
• Sterimol/B1: 2.37801
• Sterimol/B2: 2.38009
• Sterimol/B3: 2.93675
• Sterimol/B4: 3.09188
• Sterimol/L: 11.758

Surface and Volume Properties

• Accessible surface: 327.335
• Positive charged surface: 276.219
• Negative charged surface: 51.1166
• Volume: 129.75
• Hydrophobic surface: 134.028
• Hydrophilic surface: 193.307

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