MMsINC Database Search


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

MMsINC code: MMs03189344

Type: Neutral
Formula: C₉H₁₁FN₂O₆

SMILES:

FC1=CNC(=O)N(C1=O)C1OC(CO)C(O)C1O

InChI:

InChI=1/C9H11FN2O6/c10-3-1-11-9(17)12(7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,17)/t4-,5+,6+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8041 kcal/mol

Physical Properties
Molecular Weight: 262.193 g/mol	logS: -0.26089	SlogP: -2.103	Reactive groups: 0

Topological Properties
Globularity: 0.112185	Sterimol/B1: 2.98507	Sterimol/B2: 3.63939	Sterimol/B3: 3.75485
Sterimol/B4: 4.7515	Sterimol/L: 11.9999

Surface and Volume Properties
Accessible surface: 410.701	Positive charged surface: 268.768	Negative charged surface: 141.933	Volume: 200.125
Hydrophobic surface: 195.184	Hydrophilic surface: 215.517

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

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.