NCID-ZINC01684545

MMsINC code: MMs02317941

• Type: Neutral
• Formula: C₉H₁₉BrN+
• SMILES: BrC(C[NH2+]CCCCCC)=C
• InChI: InChI=1/C9H18BrN/c1-3-4-5-6-7-11-8-9(2)10/h11H,2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=1.47787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 221.162 g/mol
• logS: -3.06304
• SlogP: 2.1476
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474948
• Sterimol/B1: 2.77748
• Sterimol/B2: 3.3478
• Sterimol/B3: 3.4345
• Sterimol/B4: 3.87163
• Sterimol/L: 15.6533

Surface and Volume Properties

• Accessible surface: 454.601
• Positive charged surface: 297.518
• Negative charged surface: 157.083
• Volume: 210.625
• Hydrophobic surface: 370.198
• Hydrophilic surface: 84.403

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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