IBS-ZINC03882852

MMsINC code: MMs01871985

• Type: Neutral
• Formula: C₅H₇BrO₂
• SMILES: BrC1CC1(C(O)=O)C
• InChI: InChI=1/C5H7BrO2/c1-5(4(7)8)2-3(5)6/h3H,2H2,1H3,(H,7,8)/t3-,5-/m0/s1

Potential Energy
Epot(MMFF94)=15.9082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.013 g/mol
• logS: -0.98877
• SlogP: 1.6644
• Reactive groups: 1

Topological Properties

• Globularity: 0.315206
• Sterimol/B1: 2.03098
• Sterimol/B2: 2.54985
• Sterimol/B3: 4.07821
• Sterimol/B4: 4.88357
• Sterimol/L: 9.20018

Surface and Volume Properties

• Accessible surface: 303.803
• Positive charged surface: 138.79
• Negative charged surface: 165.013
• Volume: 128.625
• Hydrophobic surface: 195.839
• Hydrophilic surface: 107.964

Pharmacophoric Properties

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