PUBCHEM-ZINC05113489

MMsINC code: MMs03201740

• Type: Neutral
• Formula: C₄H₇FN₂O₃
• SMILES: FNC(=O)NCCC(O)=O
• InChI: InChI=1/C4H7FN2O3/c5-7-4(10)6-2-1-3(8)9/h1-2H2,(H,8,9)(H2,6,7,10)

Potential Energy
Epot(MMFF94)=-17.2398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.109 g/mol
• logS: 0.0823
• SlogP: -0.3552
• Reactive groups: 0

Topological Properties

• Globularity: 0.0283369
• Sterimol/B1: 2.11117
• Sterimol/B2: 2.37494
• Sterimol/B3: 2.37537
• Sterimol/B4: 3.91408
• Sterimol/L: 11.9717

Surface and Volume Properties

• Accessible surface: 313.748
• Positive charged surface: 176.637
• Negative charged surface: 137.11
• Volume: 119.125
• Hydrophobic surface: 118.019
• Hydrophilic surface: 195.729

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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