PUBCHEM-ZINC05160191

MMsINC code: MMs03215926

• Type: Ionized
• Formula: C₇H₁₇N₂O+
• SMILES: O=C(NCCCCC[NH3+])C
• InChI: InChI=1/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=-3.8207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.226 g/mol
• logS: -0.04275
• SlogP: -0.4653
• Reactive groups: 0

Topological Properties

• Globularity: 0.0333505
• Sterimol/B1: 2.11486
• Sterimol/B2: 2.37882
• Sterimol/B3: 2.37927
• Sterimol/B4: 3.93302
• Sterimol/L: 14.4423

Surface and Volume Properties

• Accessible surface: 393.577
• Positive charged surface: 323.088
• Negative charged surface: 70.4898
• Volume: 162.25
• Hydrophobic surface: 251.558
• Hydrophilic surface: 142.019

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