MMsINC Database Search


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

MMsINC code: MMs02264593

Type: Ionized
Formula: C₁₁H₈F₆NO₃-

SMILES:

FC(F)(F)C(O)(Cc1cc(nc(c1)C)C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C11H9F6NO3/c1-5-2-6(3-7(18-5)8(19)20)4-9(21,10(12,13)14)11(15,16)17/h2-3,21H,4H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8087 kcal/mol

Physical Properties
Molecular Weight: 316.177 g/mol	logS: -2.82137	SlogP: 1.99149	Reactive groups: 0

Topological Properties
Globularity: 0.127616	Sterimol/B1: 2.11627	Sterimol/B2: 3.50946	Sterimol/B3: 3.61383
Sterimol/B4: 7.80637	Sterimol/L: 12.1652

Surface and Volume Properties
Accessible surface: 444.931	Positive charged surface: 158.664	Negative charged surface: 286.267	Volume: 220.75
Hydrophobic surface: 155.593	Hydrophilic surface: 289.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02264592
NCID-ZINC01614795