PUBCHEM-ZINC05352247

MMsINC code: MMs03245810

• Type: Ionized
• Formula: C₁₂H₂₈N+
• SMILES: [NH3+]CCCCCCCCC(C)(C)C
• InChI: InChI=1/C12H27N/c1-12(2,3)10-8-6-4-5-7-9-11-13/h4-11,13H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=12.2999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.363 g/mol
• logS: -4.42347
• SlogP: 3.0051
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443005
• Sterimol/B1: 2.33724
• Sterimol/B2: 2.39942
• Sterimol/B3: 4.09396
• Sterimol/B4: 4.9041
• Sterimol/L: 17.1277

Surface and Volume Properties

• Accessible surface: 495.738
• Positive charged surface: 426.953
• Negative charged surface: 68.7851
• Volume: 240.125
• Hydrophobic surface: 367.697
• Hydrophilic surface: 128.041

Pharmacophoric Properties

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