MMsINC Database Search


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

MMsINC code: MMs03268046

Type: Ionized
Formula: C₁₃H₁₃FNO₄-

SMILES:

Fc1ccc(cc1)C(=O)CCC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C13H14FNO4/c1-8(16)15-11(13(18)19)6-7-12(17)9-2-4-10(14)5-3-9/h2-5,11H,6-7H2,1H3,(H,15,16)(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0639 kcal/mol

Physical Properties
Molecular Weight: 266.248 g/mol	logS: -2.50468	SlogP: 0.0432	Reactive groups: 0

Topological Properties
Globularity: 0.0557889	Sterimol/B1: 2.43895	Sterimol/B2: 2.44657	Sterimol/B3: 3.77392
Sterimol/B4: 7.43048	Sterimol/L: 13.9049

Surface and Volume Properties
Accessible surface: 485.66	Positive charged surface: 244.999	Negative charged surface: 240.661	Volume: 237.375
Hydrophobic surface: 330.796	Hydrophilic surface: 154.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs03268045
PUBCHEM-ZINC05431474