PUBCHEM-ZINC06854834

MMsINC code: MMs03874502

• Type: Neutral
• Formula: C₆H₁₁NO₄
• SMILES: OC(=O)C(CCCN)C(O)=O
• InChI: InChI=1/C6H11NO4/c7-3-1-2-4(5(8)9)6(10)11/h4H,1-3,7H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=-5.37333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.157 g/mol
• logS: 0.5664
• SlogP: -0.4893
• Reactive groups: 0

Topological Properties

• Globularity: 0.0713261
• Sterimol/B1: 2.57962
• Sterimol/B2: 3.10255
• Sterimol/B3: 3.8608
• Sterimol/B4: 4.0478
• Sterimol/L: 11.5297

Surface and Volume Properties

• Accessible surface: 353.288
• Positive charged surface: 249.656
• Negative charged surface: 103.632
• Volume: 143.75
• Hydrophobic surface: 109.759
• Hydrophilic surface: 243.529

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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