OAKWOOD-ZINC02559572

MMsINC code: MMs02546205

• Type: Neutral
• Formula: C₃H₈F₂N+
• SMILES: FC(F)(C[NH3+])C
• InChI: InChI=1/C3H7F2N/c1-3(4,5)2-6/h2,6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=16.6162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 96.1 g/mol
• logS: -0.28806
• SlogP: 0.3034
• Reactive groups: 0

Topological Properties

• Globularity: 0.173727
• Sterimol/B1: 2.5832
• Sterimol/B2: 2.58468
• Sterimol/B3: 2.58735
• Sterimol/B4: 2.86651
• Sterimol/L: 8.14474

Surface and Volume Properties

• Accessible surface: 248.805
• Positive charged surface: 174.284
• Negative charged surface: 74.5207
• Volume: 85
• Hydrophobic surface: 96.6666
• Hydrophilic surface: 152.1384

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