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MMsINC code: MMs02418064

Type: Neutral
Formula: C₉H₉FN₂O₆

SMILES:

FC1=CN(C2OC(C(O)=O)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H9FN2O6/c10-3-2-12(9(17)11-7(3)14)5-1-4(13)6(18-5)8(15)16/h2,4-6,13H,1H2,(H,15,16)(H,11,14,17)/t4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0399 kcal/mol

Physical Properties
Molecular Weight: 260.177 g/mol	logS: -0.86358	SlogP: -0.9815	Reactive groups: 0

Topological Properties
Globularity: 0.132083	Sterimol/B1: 2.51673	Sterimol/B2: 3.6023	Sterimol/B3: 4.21147
Sterimol/B4: 4.85567	Sterimol/L: 13.0596

Surface and Volume Properties
Accessible surface: 404.824	Positive charged surface: 222.671	Negative charged surface: 182.153	Volume: 195
Hydrophobic surface: 154.903	Hydrophilic surface: 249.921

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02418065
NCID-ZINC04946405