FDA-ZINC00896695

MMsINC code: MMs01725304

• Type: Neutral
• Formula: C₄H₁₁NO₃
• SMILES: OCC(N)(CO)CO
• InChI: InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

Potential Energy
Epot(MMFF94)=38.2612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.136 g/mol
• logS: 1.32572
• SlogP: -2.3392
• Reactive groups: 0

Topological Properties

• Globularity: 0.412535
• Sterimol/B1: 2.32629
• Sterimol/B2: 2.935
• Sterimol/B3: 4.12187
• Sterimol/B4: 4.72826
• Sterimol/L: 9.08001

Surface and Volume Properties

• Accessible surface: 292.74
• Positive charged surface: 243.992
• Negative charged surface: 48.7482
• Volume: 115.875
• Hydrophobic surface: 107.904
• Hydrophilic surface: 184.836

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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