PUBCHEM-ZINC01847788

MMsINC code: MMs02824672

• Type: Ionized
• Formula: C₃H₉N₂O₂+
• SMILES: OC(=O)NCC[NH3+]
• InChI: InChI=1/C3H8N2O2/c4-1-2-5-3(6)7/h5H,1-2,4H2,(H,6,7)/p+1

Potential Energy
Epot(MMFF94)=-22.9228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.117 g/mol
• logS: 0.90543
• SlogP: -1.5041
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559846
• Sterimol/B1: 2.12332
• Sterimol/B2: 2.37493
• Sterimol/B3: 2.37856
• Sterimol/B4: 3.79194
• Sterimol/L: 10.1736

Surface and Volume Properties

• Accessible surface: 286.471
• Positive charged surface: 229.393
• Negative charged surface: 57.0778
• Volume: 99.75
• Hydrophobic surface: 76.1284
• Hydrophilic surface: 210.3426

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