PUBCHEM-ZINC05834101

MMsINC code: MMs03407017

• Type: Neutral
• Formula: C₅H₁₀N₂O₃
• SMILES: OC(=O)CCC[N+]([O-])=NC
• InChI: InChI=1/C5H10N2O3/c1-6-7(10)4-2-3-5(8)9/h2-4H2,1H3,(H,8,9)/b7-6-

Potential Energy
Epot(MMFF94)=12.257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.146 g/mol
• logS: -0.04278
• SlogP: 0.4435
• Reactive groups: 0

Topological Properties

• Globularity: 0.0592976
• Sterimol/B1: 2.33708
• Sterimol/B2: 3.04884
• Sterimol/B3: 3.42824
• Sterimol/B4: 3.64058
• Sterimol/L: 12.4228

Surface and Volume Properties

• Accessible surface: 346.194
• Positive charged surface: 237.111
• Negative charged surface: 109.084
• Volume: 134.625
• Hydrophobic surface: 200.583
• Hydrophilic surface: 145.611

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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