MMsINC Database Search


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

MMsINC code: MMs01265781

Type: Neutral
Formula: C₁₃H₁₄FNO₆

SMILES:

Fc1ccccc1OCC(OCC(=O)NCC(OC)=O)=O

InChI:

InChI=1/C13H14FNO6/c1-19-12(17)6-15-11(16)7-21-13(18)8-20-10-5-3-2-4-9(10)14/h2-5H,6-8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8894 kcal/mol

Physical Properties
Molecular Weight: 299.254 g/mol	logS: -2.71915	SlogP: 0.0369	Reactive groups: 1

Topological Properties
Globularity: 0.0061517	Sterimol/B1: 2.37622	Sterimol/B2: 2.37649	Sterimol/B3: 4.04327
Sterimol/B4: 4.06098	Sterimol/L: 20.7175

Surface and Volume Properties
Accessible surface: 560.311	Positive charged surface: 360.265	Negative charged surface: 200.047	Volume: 259.25
Hydrophobic surface: 405.415	Hydrophilic surface: 154.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.