ALFAAESAR-ZINC01640851

MMsINC code: MMs00021579

• Type: Neutral
• Formula: C₄H₉NO₅
• SMILES: OCC([N+](=O)[O-])(CO)CO
• InChI: InChI=1/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

Potential Energy
Epot(MMFF94)=29.7864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.118 g/mol
• logS: 0.25637
• SlogP: -2.0212
• Reactive groups: 1

Topological Properties

• Globularity: 0.446452
• Sterimol/B1: 2.35318
• Sterimol/B2: 3.4075
• Sterimol/B3: 4.52307
• Sterimol/B4: 4.67902
• Sterimol/L: 9.09091

Surface and Volume Properties

• Accessible surface: 303.186
• Positive charged surface: 207.446
• Negative charged surface: 95.7408
• Volume: 121.125
• Hydrophobic surface: 108.286
• Hydrophilic surface: 194.9

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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