MMsINC Database Search


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

MMsINC code: MMs00796864

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2)c(OC(C)C)cc1

InChI:

InChI=1/C17H15F3N2O4/c1-10(2)26-15-7-6-12(17(18,19)20)9-14(15)21-16(23)11-4-3-5-13(8-11)22(24)25/h3-10H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.742 kcal/mol

Physical Properties
Molecular Weight: 368.311 g/mol	logS: -5.90645	SlogP: 4.9646	Reactive groups: 0

Topological Properties
Globularity: 0.055587	Sterimol/B1: 2.08383	Sterimol/B2: 2.53376	Sterimol/B3: 4.23023
Sterimol/B4: 9.71302	Sterimol/L: 15.2079

Surface and Volume Properties
Accessible surface: 588.22	Positive charged surface: 252.008	Negative charged surface: 336.212	Volume: 307
Hydrophobic surface: 329.186	Hydrophilic surface: 259.034

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.