MMsINC Database Search


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MMsINC code: MMs03536938

Type: Neutral
Formula: C₈H₉FN₂O₄

SMILES:

FC1=CN(C2OCC(O)C2)C(=O)NC1=O

InChI:

InChI=1/C8H9FN2O4/c9-5-2-11(8(14)10-7(5)13)6-1-4(12)3-15-6/h2,4,6,12H,1,3H2,(H,10,13,14)/t4-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.838 kcal/mol

Physical Properties
Molecular Weight: 216.168 g/mol	logS: -0.86774	SlogP: -0.4347	Reactive groups: 0

Topological Properties
Globularity: 0.135774	Sterimol/B1: 2.99785	Sterimol/B2: 3.00241	Sterimol/B3: 3.90134
Sterimol/B4: 5.20018	Sterimol/L: 11.0838

Surface and Volume Properties
Accessible surface: 360.482	Positive charged surface: 220.592	Negative charged surface: 139.89	Volume: 169.625
Hydrophobic surface: 182.138	Hydrophilic surface: 178.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.