PUBCHEM-ZINC05922214

MMsINC code: MMs03444448

• Type: Neutral
• Formula: C₈H₁₉N
• SMILES: NC(CC(CC)C)CC
• InChI: InChI=1/C8H19N/c1-4-7(3)6-8(9)5-2/h7-8H,4-6,9H2,1-3H3/t7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=10.2125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.247 g/mol
• logS: -1.88552
• SlogP: 2.1599
• Reactive groups: 0

Topological Properties

• Globularity: 0.134975
• Sterimol/B1: 2.97907
• Sterimol/B2: 3.27931
• Sterimol/B3: 3.38119
• Sterimol/B4: 3.72925
• Sterimol/L: 12.2083

Surface and Volume Properties

• Accessible surface: 359.745
• Positive charged surface: 270.89
• Negative charged surface: 88.8554
• Volume: 164
• Hydrophobic surface: 251.155
• Hydrophilic surface: 108.59

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1