BACHEM-ZINC02561165

MMsINC code: MMs00484236

• Type: Neutral
• Formula: C₆H₁₂N₂O₃
• SMILES: OC(=O)CN(C(=O)CNC)C
• InChI: InChI=1/C6H12N2O3/c1-7-3-5(9)8(2)4-6(10)11/h7H,3-4H2,1-2H3,(H,10,11)

Potential Energy
Epot(MMFF94)=39.1817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.173 g/mol
• logS: 0.5801
• SlogP: -1.2512
• Reactive groups: 0

Topological Properties

• Globularity: 0.0931343
• Sterimol/B1: 2.8508
• Sterimol/B2: 2.96802
• Sterimol/B3: 3.29795
• Sterimol/B4: 4.35944
• Sterimol/L: 11.9921

Surface and Volume Properties

• Accessible surface: 359.37
• Positive charged surface: 283.062
• Negative charged surface: 76.3084
• Volume: 154.125
• Hydrophobic surface: 202.814
• Hydrophilic surface: 156.556

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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