NCID-ZINC01664640

MMsINC code: MMs02300845

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

Potential Energy
Epot(MMFF94)=-21.4538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.157 g/mol
• logS: -0.0449
• SlogP: 0.2072
• Reactive groups: 0

Topological Properties

• Globularity: 0.025209
• Sterimol/B1: 2.24994
• Sterimol/B2: 2.3747
• Sterimol/B3: 2.37586
• Sterimol/B4: 3.7666
• Sterimol/L: 14.1806

Surface and Volume Properties

• Accessible surface: 370.331
• Positive charged surface: 260.876
• Negative charged surface: 109.455
• Volume: 148.5
• Hydrophobic surface: 181.49
• Hydrophilic surface: 188.841

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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