PUBCHEM-ZINC04507561

MMsINC code: MMs03126700

• Type: Ionized
• Formula: C₃H₉N₂O₃+
• SMILES: OCC([NH3+])C(=O)NO
• InChI: InChI=1/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7)/p+1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=29.8852 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.116 g/mol
• logS: 0.86308
• SlogP: -2.9054
• Reactive groups: 0

Topological Properties

• Globularity: 0.15387
• Sterimol/B1: 2.33837
• Sterimol/B2: 2.47369
• Sterimol/B3: 3.1979
• Sterimol/B4: 4.35588
• Sterimol/L: 9.26662

Surface and Volume Properties

• Accessible surface: 282.739
• Positive charged surface: 204.4
• Negative charged surface: 78.3392
• Volume: 103.25
• Hydrophobic surface: 60.9493
• Hydrophilic surface: 221.7897

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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