PUBCHEM-ZINC03140714

MMsINC code: MMs03000690

• Type: Ionized
• Formula: C₄H₁₁BrN+
• SMILES: BrCC([NH3+])CC
• InChI: InChI=1/C4H10BrN/c1-2-4(6)3-5/h4H,2-3,6H2,1H3/p+1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=8.01039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.043 g/mol
• logS: -0.88002
• SlogP: 0.4018
• Reactive groups: 1

Topological Properties

• Globularity: 0.193516
• Sterimol/B1: 2.75369
• Sterimol/B2: 3.00469
• Sterimol/B3: 3.28102
• Sterimol/B4: 3.35223
• Sterimol/L: 9.89017

Surface and Volume Properties

• Accessible surface: 298.968
• Positive charged surface: 185.803
• Negative charged surface: 113.165
• Volume: 125.25
• Hydrophobic surface: 140.097
• Hydrophilic surface: 158.871

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