PUBCHEM-ZINC06437435

MMsINC code: MMs03727926

• Type: Ionized
• Formula: C₁₀H₁₉FN+
• SMILES: FCCCCCC[NH+](CC#C)C
• InChI: InChI=1/C10H18FN/c1-3-9-12(2)10-7-5-4-6-8-11/h1H,4-10H2,2H3/p+1

Potential Energy
Epot(MMFF94)=5.74698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.267 g/mol
• logS: -1.51346
• SlogP: 0.664208
• Reactive groups: 1

Topological Properties

• Globularity: 0.0637938
• Sterimol/B1: 2.17954
• Sterimol/B2: 2.5675
• Sterimol/B3: 4.03978
• Sterimol/B4: 4.75648
• Sterimol/L: 15.7212

Surface and Volume Properties

• Accessible surface: 440.903
• Positive charged surface: 320.386
• Negative charged surface: 120.517
• Volume: 203.25
• Hydrophobic surface: 350.799
• Hydrophilic surface: 90.104

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