NCID-ZINC01732011

MMsINC code: MMs02354772

• Type: Tautomer
• Formula: C₄H₁₁BrN+
• SMILES: BrCC([NH3+])(C)C
• InChI: InChI=1/C4H10BrN/c1-4(2,6)3-5/h3,6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=15.9461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.043 g/mol
• logS: -1.00546
• SlogP: 0.4018
• Reactive groups: 1

Topological Properties

• Globularity: 0.806724
• Sterimol/B1: 2.66738
• Sterimol/B2: 2.98184
• Sterimol/B3: 3.66326
• Sterimol/B4: 4.17901
• Sterimol/L: 8.72088

Surface and Volume Properties

• Accessible surface: 291.195
• Positive charged surface: 178.057
• Negative charged surface: 113.138
• Volume: 124
• Hydrophobic surface: 127.69
• Hydrophilic surface: 163.505

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