PUBCHEM-ZINC02047766

MMsINC code: MMs02865565

• Type: Ionized
• Formula: C₆H₁₄N+
• SMILES: [NH3+]C1CCCCC1
• InChI: InChI=1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1

Potential Energy
Epot(MMFF94)=2.2808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.185 g/mol
• logS: -0.72865
• SlogP: 0.561
• Reactive groups: 0

Topological Properties

• Globularity: 0.208022
• Sterimol/B1: 2.58165
• Sterimol/B2: 3.26102
• Sterimol/B3: 3.6397
• Sterimol/B4: 3.64066
• Sterimol/L: 8.75773

Surface and Volume Properties

• Accessible surface: 290.303
• Positive charged surface: 258.345
• Negative charged surface: 31.9586
• Volume: 122.125
• Hydrophobic surface: 223.087
• Hydrophilic surface: 67.216

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