ACROSORGANICS-ZINC01665000

MMsINC code: MMs00010379

• Type: Neutral
• Formula: C₅H₁₂N+
• SMILES: [NH+](CC=C)(C)C
• InChI: InChI=1/C5H11N/c1-4-5-6(2)3/h4H,1,5H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=5.18443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.158 g/mol
• logS: 0.03973
• SlogP: -0.6831
• Reactive groups: 0

Topological Properties

• Globularity: 0.16137
• Sterimol/B1: 2.15893
• Sterimol/B2: 2.36898
• Sterimol/B3: 3.32425
• Sterimol/B4: 4.88734
• Sterimol/L: 9.2109

Surface and Volume Properties

• Accessible surface: 288.294
• Positive charged surface: 241.919
• Negative charged surface: 46.3751
• Volume: 114.75
• Hydrophobic surface: 182.126
• Hydrophilic surface: 106.168

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