APOLLO-ZINC02560494

MMsINC code: MMs00053868

• Type: Ionized
• Formula: C₁₀H₁₈BrO₂-
• SMILES: BrCCCCCCCCCC(=O)[O-]
• InChI: InChI=1/C10H19BrO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-9H2,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=3.3165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.156 g/mol
• logS: -3.48847
• SlogP: 2.252
• Reactive groups: 1

Topological Properties

• Globularity: 0.0304709
• Sterimol/B1: 2.19061
• Sterimol/B2: 2.37779
• Sterimol/B3: 2.37843
• Sterimol/B4: 3.77854
• Sterimol/L: 17.9892

Surface and Volume Properties

• Accessible surface: 479.821
• Positive charged surface: 287.631
• Negative charged surface: 192.191
• Volume: 220.625
• Hydrophobic surface: 287.759
• Hydrophilic surface: 192.062

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