PUBCHEM-ZINC06481807

MMsINC code: MMs03758169

• Type: Neutral
• Formula: C₈H₁₅N
• SMILES: N(CC1CCCC=C1)C
• InChI: InChI=1/C8H15N/c1-9-7-8-5-3-2-4-6-8/h3,5,8-9H,2,4,6-7H2,1H3/t8-/m0/s1

Potential Energy
Epot(MMFF94)=13.3684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.215 g/mol
• logS: -0.68098
• SlogP: 1.5621
• Reactive groups: 0

Topological Properties

• Globularity: 0.0993844
• Sterimol/B1: 2.65701
• Sterimol/B2: 3.16191
• Sterimol/B3: 3.86005
• Sterimol/B4: 3.91488
• Sterimol/L: 11.0638

Surface and Volume Properties

• Accessible surface: 341.077
• Positive charged surface: 288.057
• Negative charged surface: 53.0198
• Volume: 149.375
• Hydrophobic surface: 294.521
• Hydrophilic surface: 46.556

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