PUBCHEM-ZINC06411885

MMsINC code: MMs03715061

• Type: Neutral
• Formula: C₅H₁₁N
• SMILES: NC(CC)C=C
• InChI: InChI=1/C5H11N/c1-3-5(6)4-2/h3,5H,1,4,6H2,2H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=5.47887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 85.15 g/mol
• logS: -0.30711
• SlogP: 0.9097
• Reactive groups: 0

Topological Properties

• Globularity: 0.129973
• Sterimol/B1: 2.88738
• Sterimol/B2: 3.06412
• Sterimol/B3: 3.19411
• Sterimol/B4: 3.4816
• Sterimol/L: 9.49187

Surface and Volume Properties

• Accessible surface: 273.318
• Positive charged surface: 187.527
• Negative charged surface: 85.791
• Volume: 106.5
• Hydrophobic surface: 159.548
• Hydrophilic surface: 113.77

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• 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