PUBCHEM-ZINC04202796

MMsINC code: MMs03099056

• Type: Neutral
• Formula: C₆H₉BrO₂
• SMILES: BrC1CC(CC1)C(O)=O
• InChI: InChI=1/C6H9BrO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3H2,(H,8,9)/t4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=9.79303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.04 g/mol
• logS: -1.19054
• SlogP: 2.0545
• Reactive groups: 0

Topological Properties

• Globularity: 0.188474
• Sterimol/B1: 2.39718
• Sterimol/B2: 3.13081
• Sterimol/B3: 3.46076
• Sterimol/B4: 5.05826
• Sterimol/L: 9.88454

Surface and Volume Properties

• Accessible surface: 324.269
• Positive charged surface: 171.8
• Negative charged surface: 152.469
• Volume: 143.75
• Hydrophobic surface: 147.534
• Hydrophilic surface: 176.735

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