APOLLO-ZINC04329274

MMsINC code: MMs00059008

• Type: Neutral
• Formula: C₄H₆BrF₃O
• SMILES: BrC(C(O)C(F)(F)F)C
• InChI: InChI=1/C4H6BrF3O/c1-2(5)3(9)4(6,7)8/h2-3,9H,1H3/t2-,3+/m0/s1

Potential Energy
Epot(MMFF94)=39.3977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 206.989 g/mol
• logS: -1.89173
• SlogP: 2.5328
• Reactive groups: 0

Topological Properties

• Globularity: 0.296353
• Sterimol/B1: 2.86195
• Sterimol/B2: 3.11517
• Sterimol/B3: 3.36937
• Sterimol/B4: 4.51669
• Sterimol/L: 8.59306

Surface and Volume Properties

• Accessible surface: 292.367
• Positive charged surface: 101.459
• Negative charged surface: 190.909
• Volume: 123.625
• Hydrophobic surface: 80.0295
• Hydrophilic surface: 212.3375

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1