ACROSORGANICS-ZINC05186904

MMsINC code: MMs00018703

• Type: Neutral
• Formula: C₅H₁₀N+
• SMILES: [NH3+]C(C#C)(C)C
• InChI: InChI=1/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=-0.482143 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.142 g/mol
• logS: -0.83058
• SlogP: -0.359892
• Reactive groups: 0

Topological Properties

• Globularity: 0.604177
• Sterimol/B1: 2.39467
• Sterimol/B2: 2.55304
• Sterimol/B3: 4.02456
• Sterimol/B4: 4.91496
• Sterimol/L: 8.38074

Surface and Volume Properties

• Accessible surface: 279.46
• Positive charged surface: 184.404
• Negative charged surface: 95.0567
• Volume: 106.375
• Hydrophobic surface: 183.747
• Hydrophilic surface: 95.713

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