ACROSORGANICS-ZINC02038000

MMsINC code: MMs00012604

• Type: Neutral
• Formula: C₆H₁₁BrO₂
• SMILES: BrCCCCCC(O)=O
• InChI: InChI=1/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)

Potential Energy
Epot(MMFF94)=-3.00995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 195.056 g/mol
• logS: -1.16714
• SlogP: 2.0263
• Reactive groups: 1

Topological Properties

• Globularity: 0.0572508
• Sterimol/B1: 2.24228
• Sterimol/B2: 2.37501
• Sterimol/B3: 2.37601
• Sterimol/B4: 3.63092
• Sterimol/L: 13.259

Surface and Volume Properties

• Accessible surface: 358.629
• Positive charged surface: 199.611
• Negative charged surface: 159.018
• Volume: 153.125
• Hydrophobic surface: 165.847
• 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