IBS-ZINC04887453

MMsINC code: MMs01904556

• Type: Neutral
• Formula: C₄H₅FN₂O₆
• SMILES: FC([N+](=O)[O-])([N+](=O)[O-])CCC(O)=O
• InChI: InChI=1/C4H5FN2O6/c5-4(6(10)11,7(12)13)2-1-3(8)9/h1-2H2,(H,8,9)

Potential Energy
Epot(MMFF94)=24.5662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.09 g/mol
• logS: -1.6271
• SlogP: 0.4478
• Reactive groups: 1

Topological Properties

• Globularity: 0.143456
• Sterimol/B1: 2.90492
• Sterimol/B2: 3.52211
• Sterimol/B3: 3.77191
• Sterimol/B4: 3.78937
• Sterimol/L: 10.7753

Surface and Volume Properties

• Accessible surface: 324.873
• Positive charged surface: 101.324
• Negative charged surface: 223.55
• Volume: 130.625
• Hydrophobic surface: 56.2035
• Hydrophilic surface: 268.6695

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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