PUBCHEM-ZINC05830307

MMsINC code: MMs03405159

• Type: Neutral
• Formula: C₄H₁₂N₂O₂
• SMILES: OCC(N)C(N)CO
• InChI: InChI=1/C4H12N2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2,5-6H2/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=37.5591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.152 g/mol
• logS: 1.43182
• SlogP: -2.3744
• Reactive groups: 0

Topological Properties

• Globularity: 0.221286
• Sterimol/B1: 2.36052
• Sterimol/B2: 2.91302
• Sterimol/B3: 3.40609
• Sterimol/B4: 3.72572
• Sterimol/L: 10.3527

Surface and Volume Properties

• Accessible surface: 299.716
• Positive charged surface: 240.743
• Negative charged surface: 58.9723
• Volume: 118.875
• Hydrophobic surface: 107.24
• Hydrophilic surface: 192.476

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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