PUBCHEM-ZINC05758164

MMsINC code: MMs03372875

• Type: Ionized
• Formula: C₁₀H₂₄N+
• SMILES: [NH3+]CCCCCCCC(C)C
• InChI: InChI=1/C10H23N/c1-10(2)8-6-4-3-5-7-9-11/h10H,3-9,11H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=2.52714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.309 g/mol
• logS: -3.39303
• SlogP: 2.2249
• Reactive groups: 0

Topological Properties

• Globularity: 0.0356734
• Sterimol/B1: 2.22548
• Sterimol/B2: 2.57321
• Sterimol/B3: 3.27252
• Sterimol/B4: 4.704
• Sterimol/L: 15.839

Surface and Volume Properties

• Accessible surface: 446.499
• Positive charged surface: 389.697
• Negative charged surface: 56.8026
• Volume: 204.625
• Hydrophobic surface: 327.786
• Hydrophilic surface: 118.713

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