MMsINC Database Search


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

MMsINC code: MMs02549590

Type: Neutral
Formula: C₁₄H₁₀F₅NO

SMILES:

FC(F)(C(O)(c1ccccc1)c1ccncc1)C(F)(F)F

InChI:

InChI=1/C14H10F5NO/c15-13(16,14(17,18)19)12(21,10-4-2-1-3-5-10)11-6-8-20-9-7-11/h1-9,21H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.039 kcal/mol

Physical Properties
Molecular Weight: 303.23 g/mol	logS: -3.45199	SlogP: 4.6664	Reactive groups: 0

Topological Properties
Globularity: 0.366356	Sterimol/B1: 3.91719	Sterimol/B2: 3.98663	Sterimol/B3: 4.24441
Sterimol/B4: 5.68695	Sterimol/L: 11.0997

Surface and Volume Properties
Accessible surface: 433.816	Positive charged surface: 208.147	Negative charged surface: 225.669	Volume: 235.75
Hydrophobic surface: 278.391	Hydrophilic surface: 155.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.