SIAL-ZINC02168344

MMsINC code: MMs03914063

• Type: Neutral
• Formula: C₅H₁₀N₂O₃
• SMILES: O(C(=O)CNC(=O)CN)C
• InChI: InChI=1/C5H10N2O3/c1-10-5(9)3-7-4(8)2-6/h2-3,6H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=36.4161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.146 g/mol
• logS: 0.13736
• SlogP: -1.7657
• Reactive groups: 1

Topological Properties

• Globularity: 0.0271114
• Sterimol/B1: 2.41082
• Sterimol/B2: 2.53264
• Sterimol/B3: 2.76781
• Sterimol/B4: 3.47559
• Sterimol/L: 12.9554

Surface and Volume Properties

• Accessible surface: 346.304
• Positive charged surface: 273.145
• Negative charged surface: 73.1593
• Volume: 134.5
• Hydrophobic surface: 177.211
• Hydrophilic surface: 169.093

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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