NCID-ZINC01759087

MMsINC code: MMs02366359

• Type: Ionized
• Formula: C₆H₁₆NO₂+
• SMILES: OCC([NH+](C)C)(CO)C
• InChI: InChI=1/C6H15NO2/c1-6(4-8,5-9)7(2)3/h8-9H,4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=41.102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: 0.61383
• SlogP: -2.1258
• Reactive groups: 0

Topological Properties

• Globularity: 0.501306
• Sterimol/B1: 1.969
• Sterimol/B2: 3.51074
• Sterimol/B3: 3.89824
• Sterimol/B4: 5.09176
• Sterimol/L: 9.09136

Surface and Volume Properties

• Accessible surface: 322.64
• Positive charged surface: 286.221
• Negative charged surface: 36.4192
• Volume: 149.125
• Hydrophobic surface: 182.987
• Hydrophilic surface: 139.653

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1