ACROSORGANICS-ZINC04242156

MMsINC code: MMs00016792

• Type: Neutral
• Formula: C₃H₄BrF₃O
• SMILES: BrCC(O)C(F)(F)F
• InChI: InChI=1/C3H4BrF3O/c4-1-2(8)3(5,6)7/h2,8H,1H2/t2-/m0/s1

Potential Energy
Epot(MMFF94)=29.6243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.962 g/mol
• logS: -1.56452
• SlogP: 1.7244
• Reactive groups: 1

Topological Properties

• Globularity: 0.327488
• Sterimol/B1: 2.6415
• Sterimol/B2: 2.6952
• Sterimol/B3: 3.2986
• Sterimol/B4: 3.88494
• Sterimol/L: 8.90744

Surface and Volume Properties

• Accessible surface: 279.762
• Positive charged surface: 74.1366
• Negative charged surface: 205.626
• Volume: 109
• Hydrophobic surface: 47.4332
• Hydrophilic surface: 232.3288

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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