PUBCHEM-ZINC05113521

MMsINC code: MMs03201770

• Type: Neutral
• Formula: C₅H₁₀N₂O₃
• SMILES: OCCNCCC(=O)N=O
• InChI: InChI=1/C5H10N2O3/c8-4-3-6-2-1-5(9)7-10/h6,8H,1-4H2

Potential Energy
Epot(MMFF94)=15.4576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.146 g/mol
• logS: 0.14841
• SlogP: -0.7486
• Reactive groups: 0

Topological Properties

• Globularity: 0.0592204
• Sterimol/B1: 2.25595
• Sterimol/B2: 2.52591
• Sterimol/B3: 2.75554
• Sterimol/B4: 3.61133
• Sterimol/L: 12.4761

Surface and Volume Properties

• Accessible surface: 342.824
• Positive charged surface: 218.826
• Negative charged surface: 123.999
• Volume: 133
• Hydrophobic surface: 232.714
• Hydrophilic surface: 110.11

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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