NCID-ZINC01727096

MMsINC code: MMs02350724

• Type: Neutral
• Formula: C₄H₁₀N₂O₂
• SMILES: OCC(N)CC(=O)N
• InChI: InChI=1/C4H10N2O2/c5-3(2-7)1-4(6)8/h3,7H,1-2,5H2,(H2,6,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=13.8996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.136 g/mol
• logS: 0.76016
• SlogP: -1.8186
• Reactive groups: 0

Topological Properties

• Globularity: 0.110934
• Sterimol/B1: 2.47779
• Sterimol/B2: 2.57107
• Sterimol/B3: 3.01209
• Sterimol/B4: 4.10685
• Sterimol/L: 10.3572

Surface and Volume Properties

• Accessible surface: 296.236
• Positive charged surface: 223.27
• Negative charged surface: 72.9659
• Volume: 112.25
• Hydrophobic surface: 91.9242
• Hydrophilic surface: 204.3118

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