MMsINC Database Search


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

MMsINC code: MMs00369250

Type: Neutral
Formula: C₁₃H₁₃FN₂O₄

SMILES:

Fc1ccc(N2C(=O)C(NCC(OC)=O)CC2=O)cc1

InChI:

InChI=1/C13H13FN2O4/c1-20-12(18)7-15-10-6-11(17)16(13(10)19)9-4-2-8(14)3-5-9/h2-5,10,15H,6-7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2167 kcal/mol

Physical Properties
Molecular Weight: 280.255 g/mol	logS: -2.36914	SlogP: 0.2202	Reactive groups: 1

Topological Properties
Globularity: 0.0886351	Sterimol/B1: 2.24496	Sterimol/B2: 3.42412	Sterimol/B3: 3.73152
Sterimol/B4: 6.39204	Sterimol/L: 15.934

Surface and Volume Properties
Accessible surface: 500.478	Positive charged surface: 305.545	Negative charged surface: 194.933	Volume: 243.25
Hydrophobic surface: 374.695	Hydrophilic surface: 125.783

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

Ions/Tautomers related molecules: no related molecules available.