NCID-ZINC01765299

MMsINC code: MMs02369411

• Type: Neutral
• Formula: C₅H₈BrFO₂
• SMILES: BrC(C(F)(C)C)C(O)=O
• InChI: InChI=1/C5H8BrFO2/c1-5(2,7)3(6)4(8)9/h3H,1-2H3,(H,8,9)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=18.6495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.019 g/mol
• logS: -1.65802
• SlogP: 2.4224
• Reactive groups: 1

Topological Properties

• Globularity: 0.207397
• Sterimol/B1: 2.79195
• Sterimol/B2: 3.35093
• Sterimol/B3: 3.99745
• Sterimol/B4: 4.47844
• Sterimol/L: 9.10311

Surface and Volume Properties

• Accessible surface: 312.244
• Positive charged surface: 137.724
• Negative charged surface: 174.52
• Volume: 137.125
• Hydrophobic surface: 99.5176
• Hydrophilic surface: 212.7264

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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