PUBCHEM-ZINC01846024

MMsINC code: MMs02823983

• Type: Ionized
• Formula: C₅H₁₃FNO+
• SMILES: FCCOCCC[NH3+]
• InChI: InChI=1/C5H12FNO/c6-2-5-8-4-1-3-7/h1-5,7H2/p+1

Potential Energy
Epot(MMFF94)=8.69673 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.163 g/mol
• logS: 0.07439
• SlogP: -0.3955
• Reactive groups: 1

Topological Properties

• Globularity: 0.0609091
• Sterimol/B1: 2.42673
• Sterimol/B2: 2.45435
• Sterimol/B3: 2.71018
• Sterimol/B4: 3.09117
• Sterimol/L: 11.8287

Surface and Volume Properties

• Accessible surface: 337.171
• Positive charged surface: 291.346
• Negative charged surface: 45.8256
• Volume: 127.375
• Hydrophobic surface: 214.487
• Hydrophilic surface: 122.684

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