MMsINC Database Search


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

MMsINC code: MMs01622409

Type: Neutral
Formula: C₁₇H₁₂F₃NO₄

SMILES:

FC(F)(F)c1cc(ccc1)\C=C\C(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C17H12F3NO4/c18-17(19,20)14-3-1-2-12(10-14)6-9-16(22)25-11-13-4-7-15(8-5-13)21(23)24/h1-10H,11H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.07 kcal/mol

Physical Properties
Molecular Weight: 351.28 g/mol	logS: -5.88711	SlogP: 4.9481	Reactive groups: 0

Topological Properties
Globularity: 0.0330559	Sterimol/B1: 2.5593	Sterimol/B2: 3.61581	Sterimol/B3: 3.621
Sterimol/B4: 6.3315	Sterimol/L: 19.3337

Surface and Volume Properties
Accessible surface: 582.085	Positive charged surface: 215.075	Negative charged surface: 367.01	Volume: 292.875
Hydrophobic surface: 351.168	Hydrophilic surface: 230.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.