MMsINC Database Search


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

MMsINC code: MMs01303812

Type: Ionized
Formula: C₁₁H₇F₃NO₂-

SMILES:

FC(F)(F)C(C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H8F3NO2/c12-11(13,14)9(10(16)17)7-5-15-8-4-2-1-3-6(7)8/h1-5,9,15H,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.272 kcal/mol

Physical Properties
Molecular Weight: 242.176 g/mol	logS: -2.92365	SlogP: 1.9836	Reactive groups: 1

Topological Properties
Globularity: 0.115225	Sterimol/B1: 2.47023	Sterimol/B2: 3.58934	Sterimol/B3: 4.0868
Sterimol/B4: 5.8811	Sterimol/L: 11.4539

Surface and Volume Properties
Accessible surface: 391.949	Positive charged surface: 145.881	Negative charged surface: 241.889	Volume: 189.75
Hydrophobic surface: 188.449	Hydrophilic surface: 203.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs01303811
ENAMINE-ZINC03199458