NCID-ZINC01705454

MMsINC code: MMs02333991

• Type: Neutral
• Formula: C₅H₉BrO₂
• SMILES: BrCC(C(O)=O)(C)C
• InChI: InChI=1/C5H9BrO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=10.7652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.029 g/mol
• logS: -0.96537
• SlogP: 1.4921
• Reactive groups: 1

Topological Properties

• Globularity: 0.564893
• Sterimol/B1: 2.29146
• Sterimol/B2: 2.37467
• Sterimol/B3: 4.39281
• Sterimol/B4: 4.87456
• Sterimol/L: 9.64422

Surface and Volume Properties

• Accessible surface: 306.599
• Positive charged surface: 151.84
• Negative charged surface: 154.759
• Volume: 134.75
• Hydrophobic surface: 110.315
• Hydrophilic surface: 196.284

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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