NCID-ZINC01587797

MMsINC code: MMs02243498

• Type: Neutral
• Formula: C₆H₁₁NO₄
• SMILES: OC(=O)CN(CC(O)=O)CC
• InChI: InChI=1/C6H11NO4/c1-2-7(3-5(8)9)4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=44.526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.157 g/mol
• logS: 0.19268
• SlogP: -0.5225
• Reactive groups: 0

Topological Properties

• Globularity: 0.161573
• Sterimol/B1: 2.40492
• Sterimol/B2: 2.59452
• Sterimol/B3: 3.41196
• Sterimol/B4: 6.40413
• Sterimol/L: 10.2911

Surface and Volume Properties

• Accessible surface: 340.162
• Positive charged surface: 227.552
• Negative charged surface: 112.61
• Volume: 146
• Hydrophobic surface: 134.804
• Hydrophilic surface: 205.358

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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