BACHEM-ZINC02561165

MMsINC code: MMs00484237

• Type: Ionized
• Formula: C₆H₁₁N₂O₃-
• SMILES: O=C(N(CC(=O)[O-])C)CNC
• InChI: InChI=1/C6H12N2O3/c1-7-3-5(9)8(2)4-6(10)11/h7H,3-4H2,1-2H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=45.5976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.165 g/mol
• logS: 0.31965
• SlogP: -2.5859
• Reactive groups: 0

Topological Properties

• Globularity: 0.0809491
• Sterimol/B1: 2.81575
• Sterimol/B2: 3.40043
• Sterimol/B3: 3.54229
• Sterimol/B4: 3.74264
• Sterimol/L: 12.2353

Surface and Volume Properties

• Accessible surface: 357.347
• Positive charged surface: 256.878
• Negative charged surface: 100.469
• Volume: 151.875
• Hydrophobic surface: 212.73
• Hydrophilic surface: 144.617

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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