NCID-ZINC01604086

MMsINC code: MMs02256596

• Type: Neutral
• Formula: C₈H₁₅BrN+
• SMILES: BrCC[NH+](CC=C)CC=C
• InChI: InChI=1/C8H14BrN/c1-3-6-10(7-4-2)8-5-9/h3-4H,1-2,5-8H2/p+1

Potential Energy
Epot(MMFF94)=11.5573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 205.119 g/mol
• logS: -1.55003
• SlogP: 0.6382
• Reactive groups: 1

Topological Properties

• Globularity: 0.152903
• Sterimol/B1: 2.67801
• Sterimol/B2: 2.74358
• Sterimol/B3: 3.29666
• Sterimol/B4: 6.69968
• Sterimol/L: 11.595

Surface and Volume Properties

• Accessible surface: 396.861
• Positive charged surface: 220.251
• Negative charged surface: 176.611
• Volume: 190.75
• Hydrophobic surface: 196.944
• Hydrophilic surface: 199.917

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