APOLLO-ZINC02560494

MMsINC code: MMs00053867

• Type: Neutral
• Formula: C₁₀H₁₉BrO₂
• 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)

Potential Energy
Epot(MMFF94)=-3.1529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 251.164 g/mol
• logS: -3.22802
• SlogP: 3.5867
• Reactive groups: 1

Topological Properties

• Globularity: 0.0279912
• Sterimol/B1: 2.22296
• Sterimol/B2: 2.375
• Sterimol/B3: 2.37579
• Sterimol/B4: 3.68564
• Sterimol/L: 18.2726

Surface and Volume Properties

• Accessible surface: 479.485
• Positive charged surface: 305.81
• Negative charged surface: 173.675
• Volume: 223.875
• Hydrophobic surface: 286.703
• Hydrophilic surface: 192.782

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