BACHEM-ZINC02046871

MMsINC code: MMs00482698

• Type: Neutral
• Formula: C₄H₁₀N₂O₂
• SMILES: OC(C(N)C(=O)N)C
• InChI: InChI=1/C4H10N2O2/c1-2(7)3(5)4(6)8/h2-3,7H,5H2,1H3,(H2,6,8)/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=34.7434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.136 g/mol
• logS: 0.31487
• SlogP: -1.8202
• Reactive groups: 0

Topological Properties

• Globularity: 0.266935
• Sterimol/B1: 2.60424
• Sterimol/B2: 2.64195
• Sterimol/B3: 3.72634
• Sterimol/B4: 4.24369
• Sterimol/L: 8.88908

Surface and Volume Properties

• Accessible surface: 287.747
• Positive charged surface: 203.122
• Negative charged surface: 84.6255
• Volume: 111.625
• Hydrophobic surface: 78.0113
• Hydrophilic surface: 209.7357

Pharmacophoric Properties

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