ACROSORGANICS-ZINC02242761

MMsINC code: MMs00013275

• Type: Neutral
• Formula: C₃H₄F₃NO₂
• SMILES: FC(F)(F)C(N)C(O)=O
• InChI: InChI=1/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m1/s1

Potential Energy
Epot(MMFF94)=36.595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.064 g/mol
• logS: -0.36073
• SlogP: 0.3805
• Reactive groups: 1

Topological Properties

• Globularity: 0.245025
• Sterimol/B1: 2.55415
• Sterimol/B2: 3.19172
• Sterimol/B3: 3.60304
• Sterimol/B4: 3.82335
• Sterimol/L: 7.9811

Surface and Volume Properties

• Accessible surface: 261.47
• Positive charged surface: 108.656
• Negative charged surface: 152.814
• Volume: 94.875
• Hydrophobic surface: 18.3931
• Hydrophilic surface: 243.0769

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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