PUBCHEM-ZINC02562526

MMsINC code: MMs02901579

• Type: Neutral
• Formula: C₄H₇NO₄
• SMILES: O(C(=O)NCC(O)=O)C
• InChI: InChI=1/C4H7NO4/c1-9-4(8)5-2-3(6)7/h2H2,1H3,(H,5,8)(H,6,7)

Potential Energy
Epot(MMFF94)=-4.61105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.103 g/mol
• logS: 0.16423
• SlogP: -0.573
• Reactive groups: 0

Topological Properties

• Globularity: 0.0272907
• Sterimol/B1: 2.375
• Sterimol/B2: 2.37511
• Sterimol/B3: 3.08144
• Sterimol/B4: 3.19031
• Sterimol/L: 11.5774

Surface and Volume Properties

• Accessible surface: 303.661
• Positive charged surface: 218.85
• Negative charged surface: 84.8115
• Volume: 111.75
• Hydrophobic surface: 129.672
• Hydrophilic surface: 173.989

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