PUBCHEM-ZINC05849340

MMsINC code: MMs03415800

• Type: Ionized
• Formula: C₅H₁₁BrN+
• SMILES: BrC1CCC[NH2+]C1
• InChI: InChI=1/C5H10BrN/c6-5-2-1-3-7-4-5/h5,7H,1-4H2/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=12.0477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.054 g/mol
• logS: -0.979
• SlogP: 0.527
• Reactive groups: 0

Topological Properties

• Globularity: 0.306306
• Sterimol/B1: 2.37967
• Sterimol/B2: 2.67587
• Sterimol/B3: 3.07353
• Sterimol/B4: 4.94347
• Sterimol/L: 9.39724

Surface and Volume Properties

• Accessible surface: 300.954
• Positive charged surface: 203.422
• Negative charged surface: 97.5323
• Volume: 131
• Hydrophobic surface: 163.504
• Hydrophilic surface: 137.45

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1