MMsINC Database Search


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MMsINC code: MMs03782186

Type: Neutral
Formula: C₈H₉FN₂O₅

SMILES:

FC1=CN(C2OC(OC2)CO)C(=O)NC1=O

InChI:

InChI=1/C8H9FN2O5/c9-4-1-11(8(14)10-7(4)13)5-3-15-6(2-12)16-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9921 kcal/mol

Physical Properties
Molecular Weight: 232.167 g/mol	logS: -0.68934	SlogP: -0.8507	Reactive groups: 0

Topological Properties
Globularity: 0.0676697	Sterimol/B1: 2.75188	Sterimol/B2: 3.12364	Sterimol/B3: 3.40553
Sterimol/B4: 5.36149	Sterimol/L: 12.5715

Surface and Volume Properties
Accessible surface: 383.649	Positive charged surface: 240.587	Negative charged surface: 143.062	Volume: 177.125
Hydrophobic surface: 194.766	Hydrophilic surface: 188.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.