PUBCHEM-ZINC02490392

MMsINC code: MMs02889345

• Type: Ionized
• Formula: C₅H₁₃N₂O₂+
• SMILES: O(C(=O)C(N)C[NH3+])CC
• InChI: InChI=1/C5H12N2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3,6-7H2,1H3/p+1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=16.7591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.171 g/mol
• logS: 0.31575
• SlogP: -1.8813
• Reactive groups: 0

Topological Properties

• Globularity: 0.0807731
• Sterimol/B1: 2.66151
• Sterimol/B2: 2.87821
• Sterimol/B3: 3.01418
• Sterimol/B4: 4.30012
• Sterimol/L: 10.9328

Surface and Volume Properties

• Accessible surface: 340.766
• Positive charged surface: 284.582
• Negative charged surface: 56.1841
• Volume: 134.625
• Hydrophobic surface: 162.46
• Hydrophilic surface: 178.306

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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