MMsINC Database Search


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

MMsINC code: MMs01514441

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄

SMILES:

Fc1cc(OCC(=O)Nc2ccccc2C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13FN2O4/c1-10-4-2-3-5-12(10)17-15(19)9-22-14-8-11(16)6-7-13(14)18(20)21/h2-8H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.179 kcal/mol

Physical Properties
Molecular Weight: 304.277 g/mol	logS: -4.67737	SlogP: 3.05982	Reactive groups: 0

Topological Properties
Globularity: 0.0154098	Sterimol/B1: 2.19027	Sterimol/B2: 2.32084	Sterimol/B3: 3.11843
Sterimol/B4: 7.12763	Sterimol/L: 16.1021

Surface and Volume Properties
Accessible surface: 521.389	Positive charged surface: 262.256	Negative charged surface: 259.133	Volume: 263.875
Hydrophobic surface: 413.315	Hydrophilic surface: 108.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.