NCID-ZINC01722385

MMsINC code: MMs02346875

• Type: Neutral
• Formula: C₅H₁₂N₂O₃
• SMILES: O(CC(N)C(O)=O)CCN
• InChI: InChI=1/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=35.2474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.162 g/mol
• logS: 0.88826
• SlogP: -1.6264
• Reactive groups: 0

Topological Properties

• Globularity: 0.111395
• Sterimol/B1: 3.07079
• Sterimol/B2: 3.31563
• Sterimol/B3: 3.50372
• Sterimol/B4: 3.55267
• Sterimol/L: 11.0473

Surface and Volume Properties

• Accessible surface: 356.129
• Positive charged surface: 278.738
• Negative charged surface: 77.3911
• Volume: 139.25
• Hydrophobic surface: 138.334
• Hydrophilic surface: 217.795

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• 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