PUBCHEM-ZINC05818706

MMsINC code: MMs03397871

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: O=C(C([NH3+])CC(C)C)CC
• InChI: InChI=1/C8H17NO/c1-4-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=13.0317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -1.35741
• SlogP: 0.6221
• Reactive groups: 1

Topological Properties

• Globularity: 0.148989
• Sterimol/B1: 2.93102
• Sterimol/B2: 3.25897
• Sterimol/B3: 3.46568
• Sterimol/B4: 4.80789
• Sterimol/L: 11.3677

Surface and Volume Properties

• Accessible surface: 369.805
• Positive charged surface: 283.555
• Negative charged surface: 86.2506
• Volume: 169.375
• Hydrophobic surface: 229.404
• Hydrophilic surface: 140.401

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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