PUBCHEM-ZINC05188278

MMsINC code: MMs03221774

• Type: Ionized
• Formula: C₇H₁₄N+
• SMILES: [NH3+]C(C1CC1)C1CC1
• InChI: InChI=1/C7H13N/c8-7(5-1-2-5)6-3-4-6/h5-7H,1-4,8H2/p+1

Potential Energy
Epot(MMFF94)=18.6953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -0.51493
• SlogP: 0.4169
• Reactive groups: 0

Topological Properties

• Globularity: 0.188323
• Sterimol/B1: 2.43776
• Sterimol/B2: 3.22634
• Sterimol/B3: 3.62635
• Sterimol/B4: 3.87238
• Sterimol/L: 9.48225

Surface and Volume Properties

• Accessible surface: 317.625
• Positive charged surface: 241.61
• Negative charged surface: 76.015
• Volume: 135.75
• Hydrophobic surface: 192.35
• Hydrophilic surface: 125.275

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