ACROSORGANICS-ZINC04242156

MMsINC code: MMs00016793

• Type: Ionized
• Formula: C₃H₃BrF₃O-
• SMILES: BrCC([O-])C(F)(F)F
• InChI: InChI=1/C3H3BrF3O/c4-1-2(8)3(5,6)7/h2H,1H2/q-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=37.8708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.954 g/mol
• logS: -1.63604
• SlogP: 2.1626
• Reactive groups: 1

Topological Properties

• Globularity: 0.264593
• Sterimol/B1: 2.34764
• Sterimol/B2: 2.75498
• Sterimol/B3: 3.05716
• Sterimol/B4: 3.99649
• Sterimol/L: 8.94077

Surface and Volume Properties

• Accessible surface: 278.598
• Positive charged surface: 50.511
• Negative charged surface: 228.087
• Volume: 106.25
• Hydrophobic surface: 51.0817
• Hydrophilic surface: 227.5163

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• 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