PUBCHEM-ZINC05112908

MMsINC code: MMs03201315

• Type: Neutral
• Formula: C₅H₇NO₄
• SMILES: OC(=O)C(=N)CCC(O)=O
• InChI: InChI=1/C5H7NO4/c6-3(5(9)10)1-2-4(7)8/h6H,1-2H2,(H,7,8)(H,9,10)/b6-3-

Potential Energy
Epot(MMFF94)=17.6887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.114 g/mol
• logS: 0.12183
• SlogP: -0.04443
• Reactive groups: 1

Topological Properties

• Globularity: 0.0301581
• Sterimol/B1: 2.37489
• Sterimol/B2: 2.37526
• Sterimol/B3: 2.96141
• Sterimol/B4: 3.92109
• Sterimol/L: 11.6196

Surface and Volume Properties

• Accessible surface: 310.716
• Positive charged surface: 190.805
• Negative charged surface: 119.911
• Volume: 121.75
• Hydrophobic surface: 68.1095
• Hydrophilic surface: 242.6065

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