MMsINC Database Search


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

MMsINC code: MMs02497425

Type: Neutral
Formula: C₁₃H₁₇FN₂O₆

SMILES:

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

InChI:

InChI=1/C13H17FN2O6/c1-2-3-11(18)21-6-9-8(17)4-10(22-9)16-5-7(14)12(19)15-13(16)20/h5,8-10,17H,2-4,6H2,1H3,(H,15,19,20)/t8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1648 kcal/mol

Physical Properties
Molecular Weight: 316.285 g/mol	logS: -2.00026	SlogP: 0.2772	Reactive groups: 1

Topological Properties
Globularity: 0.0512221	Sterimol/B1: 3.42684	Sterimol/B2: 3.45222	Sterimol/B3: 3.7856
Sterimol/B4: 6.17968	Sterimol/L: 16.5768

Surface and Volume Properties
Accessible surface: 536.891	Positive charged surface: 343.306	Negative charged surface: 193.585	Volume: 265.875
Hydrophobic surface: 301.603	Hydrophilic surface: 235.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.