PUBCHEM-ZINC02570875

MMsINC code: MMs02902694

• Type: Ionized
• Formula: C₈H₁₉N₂O+
• SMILES: O=C(NCCCCCC[NH3+])C
• InChI: InChI=1/C8H18N2O/c1-8(11)10-7-5-3-2-4-6-9/h2-7,9H2,1H3,(H,10,11)/p+1

Potential Energy
Epot(MMFF94)=-3.65574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.253 g/mol
• logS: -0.24452
• SlogP: -0.0752
• Reactive groups: 0

Topological Properties

• Globularity: 0.0282884
• Sterimol/B1: 2.38478
• Sterimol/B2: 2.39115
• Sterimol/B3: 2.51657
• Sterimol/B4: 3.88618
• Sterimol/L: 15.6287

Surface and Volume Properties

• Accessible surface: 432.116
• Positive charged surface: 358.179
• Negative charged surface: 73.9367
• Volume: 180.875
• Hydrophobic surface: 287.682
• Hydrophilic surface: 144.434

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