APOLLO-ZINC00162614

MMsINC code: MMs00046758

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: OCC([NH3+])C(C)(C)C
• InChI: InChI=1/C6H15NO/c1-6(2,3)5(7)4-8/h5,8H,4,7H2,1-3H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=20.1919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: 0.01251
• SlogP: -0.3647
• Reactive groups: 0

Topological Properties

• Globularity: 0.358467
• Sterimol/B1: 1.969
• Sterimol/B2: 3.67152
• Sterimol/B3: 3.70487
• Sterimol/B4: 4.696
• Sterimol/L: 9.27747

Surface and Volume Properties

• Accessible surface: 309.951
• Positive charged surface: 250.435
• Negative charged surface: 59.5161
• Volume: 138.5
• Hydrophobic surface: 171.286
• Hydrophilic surface: 138.665

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