MMsINC Database Search


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

MMsINC code: MMs02110217

Type: Neutral
Formula: C₁₄H₈F₃NO₅

SMILES:

FC(F)(F)C=1NC(=O)C(=CC=1C(O)=O)C(=O)c1ccccc1O

InChI:

InChI=1/C14H8F3NO5/c15-14(16,17)11-8(13(22)23)5-7(12(21)18-11)10(20)6-3-1-2-4-9(6)19/h1-5,19H,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6574 kcal/mol

Physical Properties
Molecular Weight: 327.214 g/mol	logS: -3.82445	SlogP: 1.952	Reactive groups: 1

Topological Properties
Globularity: 0.109039	Sterimol/B1: 2.16416	Sterimol/B2: 2.76768	Sterimol/B3: 4.84788
Sterimol/B4: 5.64236	Sterimol/L: 13.6934

Surface and Volume Properties
Accessible surface: 476.701	Positive charged surface: 212.029	Negative charged surface: 264.672	Volume: 245.25
Hydrophobic surface: 183.641	Hydrophilic surface: 293.06

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02110218
KEYORGANICS-ZINC02508387