MMsINC Database Search


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

MMsINC code: MMs02139057

Type: Neutral
Formula: C₁₆H₁₃F₆NO

SMILES:

FC(F)(F)c1cc(ccc1)CN(O)Cc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H13F6NO/c17-15(18,19)13-5-1-3-11(7-13)9-23(24)10-12-4-2-6-14(8-12)16(20,21)22/h1-8,24H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5719 kcal/mol

Physical Properties
Molecular Weight: 349.274 g/mol	logS: -4.80977	SlogP: 6.2714	Reactive groups: 0

Topological Properties
Globularity: 0.104821	Sterimol/B1: 2.44719	Sterimol/B2: 2.89785	Sterimol/B3: 4.497
Sterimol/B4: 6.62082	Sterimol/L: 15.5133

Surface and Volume Properties
Accessible surface: 542.74	Positive charged surface: 211.969	Negative charged surface: 330.771	Volume: 279.5
Hydrophobic surface: 301.234	Hydrophilic surface: 241.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.