NCID-ZINC01765292

MMsINC code: MMs02369402

• Type: Ionized
• Formula: C₄H₅BrFO₂-
• SMILES: BrC(C(F)C)C(=O)[O-]
• InChI: InChI=1/C4H6BrFO2/c1-2(6)3(5)4(7)8/h2-3H,1H3,(H,7,8)/p-1/t2-,3-/m1/s1

Potential Energy
Epot(MMFF94)=13.8116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.984 g/mol
• logS: -1.59126
• SlogP: 0.6976
• Reactive groups: 1

Topological Properties

• Globularity: 0.207316
• Sterimol/B1: 2.61774
• Sterimol/B2: 3.11267
• Sterimol/B3: 3.284
• Sterimol/B4: 4.05628
• Sterimol/L: 8.80815

Surface and Volume Properties

• Accessible surface: 289.317
• Positive charged surface: 95.5881
• Negative charged surface: 193.729
• Volume: 118.75
• Hydrophobic surface: 79.7834
• Hydrophilic surface: 209.5336

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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