ACROSORGANICS-ZINC01653226

MMsINC code: MMs00010285

• Type: Ionized
• Formula: C₁₁H₂₀BrO₂-
• SMILES: BrCCCCCCCCCCC(=O)[O-]
• InChI: InChI=1/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)/p-1

Potential Energy
Epot(MMFF94)=3.13021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.183 g/mol
• logS: -4.00369
• SlogP: 2.6421
• Reactive groups: 1

Topological Properties

• Globularity: 0.0258492
• Sterimol/B1: 2.37491
• Sterimol/B2: 2.38131
• Sterimol/B3: 2.44828
• Sterimol/B4: 3.85885
• Sterimol/L: 19.2651

Surface and Volume Properties

• Accessible surface: 506.661
• Positive charged surface: 313.635
• Negative charged surface: 193.026
• Volume: 238.875
• Hydrophobic surface: 316.595
• Hydrophilic surface: 190.066

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