ACROSORGANICS-ZINC02242705

MMsINC code: MMs00013256

• Type: Neutral
• Formula: C₆H₁₃BrO
• SMILES: BrCCCCCCO
• InChI: InChI=1/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2

Potential Energy
Epot(MMFF94)=2.87408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.073 g/mol
• logS: -1.28861
• SlogP: 1.934
• Reactive groups: 1

Topological Properties

• Globularity: 0.0641918
• Sterimol/B1: 2.37491
• Sterimol/B2: 2.37582
• Sterimol/B3: 2.62839
• Sterimol/B4: 3.04649
• Sterimol/L: 13.292

Surface and Volume Properties

• Accessible surface: 359.773
• Positive charged surface: 228.399
• Negative charged surface: 131.374
• Volume: 153.125
• Hydrophobic surface: 210.957
• Hydrophilic surface: 148.816

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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