TYGER-ZINC04202838

MMsINC code: MMs03950443

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OCC1CCCCCC1[NH3+]
• InChI: InChI=1/C8H17NO/c9-8-5-3-1-2-4-7(8)6-10/h7-8,10H,1-6,9H2/p+1/t7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=23.7964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.91589
• SlogP: 0.1695
• Reactive groups: 0

Topological Properties

• Globularity: 0.24835
• Sterimol/B1: 2.93291
• Sterimol/B2: 3.27785
• Sterimol/B3: 3.40124
• Sterimol/B4: 4.78896
• Sterimol/L: 9.13698

Surface and Volume Properties

• Accessible surface: 340.258
• Positive charged surface: 286.889
• Negative charged surface: 53.3687
• Volume: 162.875
• Hydrophobic surface: 240.591
• Hydrophilic surface: 99.667

Pharmacophoric Properties

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