MMsINC Database Search


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

MMsINC code: MMs02793913

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1cc(NC(=O)COc2cc(C)c([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C16H13F3N2O4/c1-10-7-13(5-6-14(10)21(23)24)25-9-15(22)20-12-4-2-3-11(8-12)16(17,18)19/h2-8H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.134 kcal/mol

Physical Properties
Molecular Weight: 354.284 g/mol	logS: -5.43894	SlogP: 4.25102	Reactive groups: 0

Topological Properties
Globularity: 0.0181712	Sterimol/B1: 2.71154	Sterimol/B2: 3.01193	Sterimol/B3: 3.34739
Sterimol/B4: 5.71648	Sterimol/L: 18.8982

Surface and Volume Properties
Accessible surface: 573.019	Positive charged surface: 242.327	Negative charged surface: 330.692	Volume: 289
Hydrophobic surface: 340.872	Hydrophilic surface: 232.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.