PUBCHEM-ZINC02047447

MMsINC code: MMs02865390

• Type: Ionized
• Formula: C₃H₉N₂O₂+
• SMILES: OCC([NH3+])C(=O)N
• InChI: InChI=1/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/p+1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=12.9783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.117 g/mol
• logS: 0.66647
• SlogP: -2.9255
• Reactive groups: 0

Topological Properties

• Globularity: 0.179355
• Sterimol/B1: 2.292
• Sterimol/B2: 2.77415
• Sterimol/B3: 3.0752
• Sterimol/B4: 4.35997
• Sterimol/L: 8.42263

Surface and Volume Properties

• Accessible surface: 271.052
• Positive charged surface: 216.34
• Negative charged surface: 54.7119
• Volume: 98.375
• Hydrophobic surface: 61.2749
• Hydrophilic surface: 209.7771

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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