PUBCHEM-ZINC05113461

MMsINC code: MMs03201716

• Type: Ionized
• Formula: C₆H₁₈N₂O₂+2
• SMILES: OC(C(O)CC[NH3+])CC[NH3+]
• InChI: InChI=1/C6H16N2O2/c7-3-1-5(9)6(10)2-4-8/h5-6,9-10H,1-4,7-8H2/p+2/t5-,6+

Potential Energy
Epot(MMFF94)=18.4106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.222 g/mol
• logS: 1.07706
• SlogP: -3.0278
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519738
• Sterimol/B1: 2.62566
• Sterimol/B2: 2.79439
• Sterimol/B3: 3.22789
• Sterimol/B4: 3.89628
• Sterimol/L: 13.0578

Surface and Volume Properties

• Accessible surface: 375.85
• Positive charged surface: 344.522
• Negative charged surface: 31.3281
• Volume: 162.375
• Hydrophobic surface: 144.437
• Hydrophilic surface: 231.413

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• 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