MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02426353

Type: Neutral
Formula: C₉H₉FN₂O₄

SMILES:

FC1=CN(C2OC3C(OC3)C2)C(=O)NC1=O

InChI:

InChI=1/C9H9FN2O4/c10-4-2-12(9(14)11-8(4)13)7-1-5-6(16-7)3-15-5/h2,5-7H,1,3H2,(H,11,13,14)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0373 kcal/mol

Physical Properties
Molecular Weight: 228.179 g/mol	logS: -1.36176	SlogP: -0.0282	Reactive groups: 0

Topological Properties
Globularity: 0.0634918	Sterimol/B1: 2.75462	Sterimol/B2: 3.27491	Sterimol/B3: 3.28284
Sterimol/B4: 5.15311	Sterimol/L: 11.9949

Surface and Volume Properties
Accessible surface: 377.957	Positive charged surface: 166.112	Negative charged surface: 149.017	Volume: 179.5
Hydrophobic surface: 184.1	Hydrophilic surface: 193.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.