PUBCHEM-ZINC05625260

MMsINC code: MMs03327907

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OC1CC[NH+](CC1(C)C)C
• InChI: InChI=1/C8H17NO/c1-8(2)6-9(3)5-4-7(8)10/h7,10H,4-6H2,1-3H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=22.1542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.21742
• SlogP: -0.7081
• Reactive groups: 0

Topological Properties

• Globularity: 0.305251
• Sterimol/B1: 2.53084
• Sterimol/B2: 2.56451
• Sterimol/B3: 4.36188
• Sterimol/B4: 5.58209
• Sterimol/L: 9.62205

Surface and Volume Properties

• Accessible surface: 341.409
• Positive charged surface: 286.39
• Negative charged surface: 55.0198
• Volume: 166.875
• Hydrophobic surface: 235.362
• Hydrophilic surface: 106.047

Pharmacophoric Properties

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