MMsINC Database Search


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

MMsINC code: MMs00771934

Type: Neutral
Formula: C₁₀H₈F₃NO₃

SMILES:

FC(F)(F)C1(Oc2c(cccc2)/C(=N/O)/C1)O

InChI:

InChI=1/C10H8F3NO3/c11-10(12,13)9(15)5-7(14-16)6-3-1-2-4-8(6)17-9/h1-4,15-16H,5H2/b14-7-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5526 kcal/mol

Physical Properties
Molecular Weight: 247.172 g/mol	logS: -2.52256	SlogP: 2.3182	Reactive groups: 0

Topological Properties
Globularity: 0.0971293	Sterimol/B1: 3.06359	Sterimol/B2: 3.49574	Sterimol/B3: 4.00047
Sterimol/B4: 5.72122	Sterimol/L: 11.3249

Surface and Volume Properties
Accessible surface: 393.333	Positive charged surface: 178.149	Negative charged surface: 215.184	Volume: 186.875
Hydrophobic surface: 186.416	Hydrophilic surface: 206.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.