ACROSORGANICS-ZINC01577500

MMsINC code: MMs00009457

• Type: Neutral
• Formula: C₅H₁₀N+
• SMILES: [NH+](CC#C)(C)C
• InChI: InChI=1/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=2.86317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.142 g/mol
• logS: -0.38269
• SlogP: -1.23589
• Reactive groups: 0

Topological Properties

• Globularity: 0.166966
• Sterimol/B1: 2.32982
• Sterimol/B2: 2.74802
• Sterimol/B3: 3.26891
• Sterimol/B4: 4.07105
• Sterimol/L: 9.47663

Surface and Volume Properties

• Accessible surface: 281.688
• Positive charged surface: 211.78
• Negative charged surface: 69.9082
• Volume: 110.875
• Hydrophobic surface: 204.689
• Hydrophilic surface: 76.999

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