PUBCHEM-ZINC02047447

MMsINC code: MMs02865389

• Type: Neutral
• Formula: C₃H₈N₂O₂
• SMILES: OCC(N)C(=O)N
• InChI: InChI=1/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=28.0937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.109 g/mol
• logS: 0.64208
• SlogP: -2.2087
• Reactive groups: 0

Topological Properties

• Globularity: 0.189821
• Sterimol/B1: 2.49169
• Sterimol/B2: 2.51718
• Sterimol/B3: 3.23912
• Sterimol/B4: 4.35
• Sterimol/L: 8.55783

Surface and Volume Properties

• Accessible surface: 267.602
• Positive charged surface: 194.719
• Negative charged surface: 72.883
• Volume: 95.125
• Hydrophobic surface: 56.5165
• Hydrophilic surface: 211.0855

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1