PUBCHEM-ZINC05957798

MMsINC code: MMs03460546

• Type: Ionized
• Formula: C₆H₁₅N₂O₂+
• SMILES: O(C(=O)NCC[NH+](C)C)C
• InChI: InChI=1/C6H14N2O2/c1-8(2)5-4-7-6(9)10-3/h4-5H2,1-3H3,(H,7,9)/p+1

Potential Energy
Epot(MMFF94)=2.30711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.198 g/mol
• logS: 0.28657
• SlogP: -1.5131
• Reactive groups: 0

Topological Properties

• Globularity: 0.0482825
• Sterimol/B1: 2.20217
• Sterimol/B2: 2.56773
• Sterimol/B3: 3.14111
• Sterimol/B4: 4.68919
• Sterimol/L: 13.0199

Surface and Volume Properties

• Accessible surface: 369.495
• Positive charged surface: 332.683
• Negative charged surface: 36.8118
• Volume: 158.25
• Hydrophobic surface: 241.712
• Hydrophilic surface: 127.783

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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