BACHEM-ZINC02575478

MMsINC code: MMs00484514

• Type: Ionized
• Formula: C₅H₉N₂O₃-
• SMILES: O=C(NCC(=O)[O-])CNC
• InChI: InChI=1/C5H10N2O3/c1-6-2-4(8)7-3-5(9)10/h6H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=30.4521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.138 g/mol
• logS: 0.21366
• SlogP: -2.9281
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424861
• Sterimol/B1: 2.28419
• Sterimol/B2: 3.15201
• Sterimol/B3: 3.33962
• Sterimol/B4: 3.88829
• Sterimol/L: 12.3973

Surface and Volume Properties

• Accessible surface: 337.496
• Positive charged surface: 229.533
• Negative charged surface: 107.963
• Volume: 133.875
• Hydrophobic surface: 167.555
• Hydrophilic surface: 169.941

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• 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