PUBCHEM-ZINC02015557

MMsINC code: MMs02851848

• Type: Neutral
• Formula: C₈H₁₇N
• SMILES: NC(CCC=C(C)C)C
• InChI: InChI=1/C8H17N/c1-7(2)5-4-6-8(3)9/h5,8H,4,6,9H2,1-3H3/t8-/m1/s1

Potential Energy
Epot(MMFF94)=13.3419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.231 g/mol
• logS: -1.47673
• SlogP: 2.08
• Reactive groups: 0

Topological Properties

• Globularity: 0.114904
• Sterimol/B1: 2.41891
• Sterimol/B2: 3.26645
• Sterimol/B3: 3.46735
• Sterimol/B4: 4.35169
• Sterimol/L: 11.7504

Surface and Volume Properties

• Accessible surface: 363.354
• Positive charged surface: 269.682
• Negative charged surface: 93.6722
• Volume: 158.875
• Hydrophobic surface: 276.317
• Hydrophilic surface: 87.037

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