APOLLO-ZINC02575482

MMsINC code: MMs00055025

• Type: Neutral
• Formula: C₇H₁₃BrO₂
• SMILES: BrCCCCCCC(O)=O
• InChI: InChI=1/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)

Potential Energy
Epot(MMFF94)=-3.49479 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 209.083 g/mol
• logS: -1.68236
• SlogP: 2.4164
• Reactive groups: 1

Topological Properties

• Globularity: 0.0471428
• Sterimol/B1: 2.31727
• Sterimol/B2: 2.37492
• Sterimol/B3: 2.37588
• Sterimol/B4: 3.75207
• Sterimol/L: 14.5529

Surface and Volume Properties

• Accessible surface: 389.233
• Positive charged surface: 226.794
• Negative charged surface: 162.44
• Volume: 171.25
• Hydrophobic surface: 196.974
• Hydrophilic surface: 192.259

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