ACROSORGANICS-ZINC01653226

MMsINC code: MMs00010284

• Type: Neutral
• Formula: C₁₁H₂₁BrO₂
• 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)

Potential Energy
Epot(MMFF94)=-3.11977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 265.191 g/mol
• logS: -3.74324
• SlogP: 3.9768
• Reactive groups: 1

Topological Properties

• Globularity: 0.0240584
• Sterimol/B1: 2.35925
• Sterimol/B2: 2.37498
• Sterimol/B3: 2.37582
• Sterimol/B4: 3.77346
• Sterimol/L: 19.5383

Surface and Volume Properties

• Accessible surface: 509.81
• Positive charged surface: 332.714
• Negative charged surface: 177.096
• Volume: 240.125
• Hydrophobic surface: 317.83
• Hydrophilic surface: 191.98

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