PUBCHEM-ZINC02046817

MMsINC code: MMs02865139

• Type: Neutral
• Formula: C₄H₁₂N₂O₂
• SMILES: OCC(N)(CN)CO
• InChI: InChI=1/C4H12N2O2/c5-1-4(6,2-7)3-8/h7-8H,1-3,5-6H2

Potential Energy
Epot(MMFF94)=47.783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.152 g/mol
• logS: 1.43182
• SlogP: -2.3728
• Reactive groups: 0

Topological Properties

• Globularity: 0.359554
• Sterimol/B1: 2.32243
• Sterimol/B2: 2.6474
• Sterimol/B3: 4.01418
• Sterimol/B4: 4.91834
• Sterimol/L: 8.50581

Surface and Volume Properties

• Accessible surface: 296.985
• Positive charged surface: 257.24
• Negative charged surface: 39.7446
• Volume: 118.875
• Hydrophobic surface: 113.354
• Hydrophilic surface: 183.631

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