PUBCHEM-ZINC02004613

MMsINC code: MMs02845277

• Type: Ionized
• Formula: C₆H₁₆NO₂+
• SMILES: OCC([NH2+]C(CO)C)C
• InChI: InChI=1/C6H15NO2/c1-5(3-8)7-6(2)4-9/h5-9H,3-4H2,1-2H3/p+1/t5-,6+

Potential Energy
Epot(MMFF94)=18.1078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: 0.41757
• SlogP: -1.6886
• Reactive groups: 0

Topological Properties

• Globularity: 0.290998
• Sterimol/B1: 2.29035
• Sterimol/B2: 2.31535
• Sterimol/B3: 4.29331
• Sterimol/B4: 4.94243
• Sterimol/L: 9.33447

Surface and Volume Properties

• Accessible surface: 339.2
• Positive charged surface: 280.466
• Negative charged surface: 58.7348
• Volume: 147.875
• Hydrophobic surface: 207.23
• Hydrophilic surface: 131.97

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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