PUBCHEM-ZINC05950813

MMsINC code: MMs03457357

• Type: Ionized
• Formula: C₅H₁₃N₂O₂+
• SMILES: OC(=O)NCC([NH3+])(C)C
• InChI: InChI=1/C5H12N2O2/c1-5(2,6)3-7-4(8)9/h7H,3,6H2,1-2H3,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=-30.0315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.171 g/mol
• logS: 0.25101
• SlogP: -0.7255
• Reactive groups: 0

Topological Properties

• Globularity: 0.292351
• Sterimol/B1: 2.80152
• Sterimol/B2: 3.23504
• Sterimol/B3: 3.72593
• Sterimol/B4: 3.92203
• Sterimol/L: 9.8264

Surface and Volume Properties

• Accessible surface: 311.841
• Positive charged surface: 237.69
• Negative charged surface: 74.1509
• Volume: 134
• Hydrophobic surface: 129.327
• Hydrophilic surface: 182.514

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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