PUBCHEM-ZINC05113521

MMsINC code: MMs03201771

• Type: Ionized
• Formula: C₅H₁₁N₂O₃+
• SMILES: OCC[NH2+]CCC(=O)N=O
• InChI: InChI=1/C5H10N2O3/c8-4-3-6-2-1-5(9)7-10/h6,8H,1-4H2/p+1

Potential Energy
Epot(MMFF94)=8.76735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.154 g/mol
• logS: 0.1728
• SlogP: -1.7748
• Reactive groups: 0

Topological Properties

• Globularity: 0.0677557
• Sterimol/B1: 2.5595
• Sterimol/B2: 2.65424
• Sterimol/B3: 2.8749
• Sterimol/B4: 3.6256
• Sterimol/L: 12.4479

Surface and Volume Properties

• Accessible surface: 345.231
• Positive charged surface: 227.161
• Negative charged surface: 118.07
• Volume: 136.5
• Hydrophobic surface: 225.851
• Hydrophilic surface: 119.38

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• 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