PUBCHEM-ZINC02563313

MMsINC code: MMs02901603

• Type: Ionized
• Formula: C₇H₁₈NO₂+
• SMILES: O(CCC[NH3+])CCOCC
• InChI: InChI=1/C7H17NO2/c1-2-9-6-7-10-5-3-4-8/h2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=14.6955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.226 g/mol
• logS: -0.07177
• SlogP: -0.3285
• Reactive groups: 0

Topological Properties

• Globularity: 0.0513805
• Sterimol/B1: 2.28814
• Sterimol/B2: 2.56379
• Sterimol/B3: 3.33124
• Sterimol/B4: 5.68771
• Sterimol/L: 13.7422

Surface and Volume Properties

• Accessible surface: 411.673
• Positive charged surface: 372.823
• Negative charged surface: 38.8504
• Volume: 167.375
• Hydrophobic surface: 297.09
• Hydrophilic surface: 114.583

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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