NCID-ZINC01732820

MMsINC code: MMs02355440

• Type: Neutral
• Formula: C₅H₁₀N₂O₄
• SMILES: OC(=O)CNCNCC(O)=O
• InChI: InChI=1/C5H10N2O4/c8-4(9)1-6-3-7-2-5(10)11/h6-7H,1-3H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=13.9101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.145 g/mol
• logS: 1.1784
• SlogP: -1.7077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0827819
• Sterimol/B1: 2.95012
• Sterimol/B2: 3.19362
• Sterimol/B3: 3.27542
• Sterimol/B4: 3.28265
• Sterimol/L: 12.5224

Surface and Volume Properties

• Accessible surface: 354.637
• Positive charged surface: 242.403
• Negative charged surface: 112.235
• Volume: 142
• Hydrophobic surface: 103.914
• Hydrophilic surface: 250.723

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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