NCID-ZINC01682053

MMsINC code: MMs02315884

• Type: Neutral
• Formula: C₄H₁₁BrN+
• SMILES: BrCC([NH3+])CC
• InChI: InChI=1/C4H10BrN/c1-2-4(6)3-5/h4H,2-3,6H2,1H3/p+1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=8.01051 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: 0.193593
• Sterimol/B1: 2.75468
• Sterimol/B2: 3.00473
• Sterimol/B3: 3.28042
• Sterimol/B4: 3.35336
• Sterimol/L: 9.89016

Surface and Volume Properties

• Accessible surface: 300.468
• Positive charged surface: 187.194
• Negative charged surface: 113.274
• Volume: 125.375
• Hydrophobic surface: 142.105
• Hydrophilic surface: 158.363

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