PUBCHEM-ZINC05996354

MMsINC code: MMs03480340

• Type: Ionized
• Formula: C₅H₁₃N₂O₂+
• SMILES: O(C(=O)NCC[NH2+]C)C
• InChI: InChI=1/C5H12N2O2/c1-6-3-4-7-5(8)9-2/h6H,3-4H2,1-2H3,(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=-3.91763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.171 g/mol
• logS: 0.41752
• SlogP: -1.4644
• Reactive groups: 0

Topological Properties

• Globularity: 0.0360593
• Sterimol/B1: 2.3651
• Sterimol/B2: 2.38607
• Sterimol/B3: 2.38936
• Sterimol/B4: 3.50311
• Sterimol/L: 12.9736

Surface and Volume Properties

• Accessible surface: 353.422
• Positive charged surface: 315.965
• Negative charged surface: 37.4564
• Volume: 140.375
• Hydrophobic surface: 217.813
• Hydrophilic surface: 135.609

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