ACROSORGANICS-ZINC04789977

MMsINC code: MMs00018589

• Type: Tautomer
• Formula: C₅H₁₂N+
• SMILES: [NH3+]C1CCCC1
• InChI: InChI=1/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2/p+1

Potential Energy
Epot(MMFF94)=7.21803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.158 g/mol
• logS: -0.21343
• SlogP: 0.1709
• Reactive groups: 0

Topological Properties

• Globularity: 0.46154
• Sterimol/B1: 2.49643
• Sterimol/B2: 2.83713
• Sterimol/B3: 3.43634
• Sterimol/B4: 4.36848
• Sterimol/L: 7.34793

Surface and Volume Properties

• Accessible surface: 263.747
• Positive charged surface: 226.373
• Negative charged surface: 37.3738
• Volume: 105.25
• Hydrophobic surface: 201.067
• Hydrophilic surface: 62.68

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