MMsINC Database Search


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

MMsINC code: MMs00543481

Type: Neutral
Formula: C₁₁H₉F₄NO₄

SMILES:

FC(OC)(C(=O)Nc1ccccc1C(O)=O)C(F)(F)F

InChI:

InChI=1/C11H9F4NO4/c1-20-10(12,11(13,14)15)9(19)16-7-5-3-2-4-6(7)8(17)18/h2-5H,1H3,(H,16,19)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1366 kcal/mol

Physical Properties
Molecular Weight: 295.188 g/mol	logS: -3.16165	SlogP: 3.0376	Reactive groups: 1

Topological Properties
Globularity: 0.0455834	Sterimol/B1: 2.68839	Sterimol/B2: 3.44023	Sterimol/B3: 3.76459
Sterimol/B4: 6.29086	Sterimol/L: 12.1071

Surface and Volume Properties
Accessible surface: 440.519	Positive charged surface: 215.971	Negative charged surface: 224.548	Volume: 217.75
Hydrophobic surface: 224.03	Hydrophilic surface: 216.489

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00543482
CHEMBLOCK-ZINC04141938