PUBCHEM-ZINC02598947

MMsINC code: MMs02905681

• Type: Ionized
• Formula: C₆H₁₄N+
• SMILES: [NH3+]CC1CCCC1
• InChI: InChI=1/C6H13N/c7-5-6-3-1-2-4-6/h6H,1-5,7H2/p+1

Potential Energy
Epot(MMFF94)=8.09997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.185 g/mol
• logS: -0.91666
• SlogP: 0.4185
• Reactive groups: 0

Topological Properties

• Globularity: 0.15908
• Sterimol/B1: 2.41264
• Sterimol/B2: 2.81437
• Sterimol/B3: 2.89028
• Sterimol/B4: 4.66616
• Sterimol/L: 9.31825

Surface and Volume Properties

• Accessible surface: 293.414
• Positive charged surface: 262.796
• Negative charged surface: 30.6172
• Volume: 123
• Hydrophobic surface: 219.738
• Hydrophilic surface: 73.676

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