NCID-ZINC05086343

MMsINC code: MMs02439355

• Type: Ionized
• Formula: C₁₃H₂₆NO+
• SMILES: O=C1CCCCCC[NH2+]CCCCCC1
• InChI: InChI=1/C13H25NO/c15-13-9-5-1-3-7-11-14-12-8-4-2-6-10-13/h14H,1-12H2/p+1

Potential Energy
Epot(MMFF94)=19.816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 212.357 g/mol
• logS: -1.81818
• SlogP: 2.0335
• Reactive groups: 0

Topological Properties

• Globularity: 0.139127
• Sterimol/B1: 2.38504
• Sterimol/B2: 3.27686
• Sterimol/B3: 4.14031
• Sterimol/B4: 7.22442
• Sterimol/L: 11.4034

Surface and Volume Properties

• Accessible surface: 437.464
• Positive charged surface: 358.256
• Negative charged surface: 79.2082
• Volume: 246.375
• Hydrophobic surface: 376.691
• Hydrophilic surface: 60.773

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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