NCID-ZINC01673591

MMsINC code: MMs02309433

• Type: Neutral
• Formula: C₆H₁₁NO₄
• SMILES: OC(=O)CCNCCC(O)=O
• InChI: InChI=1/C6H11NO4/c8-5(9)1-3-7-4-2-6(10)11/h7H,1-4H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=-15.6899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.157 g/mol
• logS: 0.887
• SlogP: -0.4746
• Reactive groups: 0

Topological Properties

• Globularity: 0.0325537
• Sterimol/B1: 2.19261
• Sterimol/B2: 2.42841
• Sterimol/B3: 2.51085
• Sterimol/B4: 3.79581
• Sterimol/L: 13.9516

Surface and Volume Properties

• Accessible surface: 360.201
• Positive charged surface: 244.543
• Negative charged surface: 115.658
• Volume: 145.625
• Hydrophobic surface: 146.132
• Hydrophilic surface: 214.069

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