MMsINC Database Search


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

MMsINC code: MMs02459289

Type: Neutral
Formula: C₉H₁₁FN₂O₄

SMILES:

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

InChI:

InChI=1/C9H11FN2O4/c1-4-6(13)2-7(16-4)12-3-5(10)8(14)11-9(12)15/h3-4,6-7,13H,2H2,1H3,(H,11,14,15)/t4-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4894 kcal/mol

Physical Properties
Molecular Weight: 230.195 g/mol	logS: -1.19495	SlogP: -0.0462	Reactive groups: 0

Topological Properties
Globularity: 0.160817	Sterimol/B1: 2.53929	Sterimol/B2: 2.5422	Sterimol/B3: 4.41253
Sterimol/B4: 4.82179	Sterimol/L: 12.5295

Surface and Volume Properties
Accessible surface: 400.783	Positive charged surface: 238.115	Negative charged surface: 162.668	Volume: 187.375
Hydrophobic surface: 208.911	Hydrophilic surface: 191.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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.