PUBCHEM-ZINC03647949

MMsINC code: MMs03033343

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

Potential Energy
Epot(MMFF94)=-5.13839 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: 0.0272062
• Sterimol/B1: 2.37884
• Sterimol/B2: 2.37925
• Sterimol/B3: 2.78214
• Sterimol/B4: 3.30783
• Sterimol/L: 15.6436

Surface and Volume Properties

• Accessible surface: 423.184
• Positive charged surface: 358.811
• Negative charged surface: 64.3734
• Volume: 183.25
• Hydrophobic surface: 268.562
• Hydrophilic surface: 154.622

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