PUBCHEM-ZINC05113467

MMsINC code: MMs03201722

• Type: Ionized
• Formula: C₄H₁₂FN₂+
• SMILES: FC(CC[NH3+])CN
• InChI: InChI=1/C4H11FN2/c5-4(3-7)1-2-6/h4H,1-3,6-7H2/p+1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=5.53784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.152 g/mol
• logS: 0.52567
• SlogP: -0.6649
• Reactive groups: 0

Topological Properties

• Globularity: 0.080782
• Sterimol/B1: 2.44348
• Sterimol/B2: 2.4866
• Sterimol/B3: 2.64548
• Sterimol/B4: 3.24335
• Sterimol/L: 10.4498

Surface and Volume Properties

• Accessible surface: 298.734
• Positive charged surface: 255.456
• Negative charged surface: 43.2784
• Volume: 112.75
• Hydrophobic surface: 125.916
• Hydrophilic surface: 172.818

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1