APOLLO-ZINC02575482

MMsINC code: MMs00055026

• Type: Ionized
• Formula: C₇H₁₂BrO₂-
• SMILES: BrCCCCCCC(=O)[O-]
• InChI: InChI=1/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=3.02585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.075 g/mol
• logS: -1.94281
• SlogP: 1.0817
• Reactive groups: 1

Topological Properties

• Globularity: 0.0546086
• Sterimol/B1: 2.37465
• Sterimol/B2: 2.38165
• Sterimol/B3: 2.4457
• Sterimol/B4: 3.85471
• Sterimol/L: 14.198

Surface and Volume Properties

• Accessible surface: 383.502
• Positive charged surface: 203.14
• Negative charged surface: 180.362
• Volume: 169
• Hydrophobic surface: 193.643
• Hydrophilic surface: 189.859

Pharmacophoric Properties

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