APOLLO-ZINC02040579

MMsINC code: MMs00050164

• Type: Neutral
• Formula: C₃H₇F₃N+
• SMILES: FC(F)(F)CC[NH3+]
• InChI: InChI=1/C3H6F3N/c4-3(5,6)1-2-7/h1-2,7H2/p+1

Potential Energy
Epot(MMFF94)=-2.15846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.09 g/mol
• logS: -0.54227
• SlogP: 0.6006
• Reactive groups: 0

Topological Properties

• Globularity: 0.171394
• Sterimol/B1: 2.12694
• Sterimol/B2: 2.58733
• Sterimol/B3: 2.58799
• Sterimol/B4: 3.19267
• Sterimol/L: 8.28962

Surface and Volume Properties

• Accessible surface: 255.419
• Positive charged surface: 151.437
• Negative charged surface: 103.982
• Volume: 88.375
• Hydrophobic surface: 71.5006
• Hydrophilic surface: 183.9184

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