MMsINC Database Search


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

MMsINC code: MMs01369258

Type: Neutral
Formula: C₁₉H₁₈F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)CC(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C19H18F3NO3/c1-13(15-7-3-2-4-8-15)23-17(24)12-26-18(25)11-14-6-5-9-16(10-14)19(20,21)22/h2-10,13H,11-12H2,1H3,(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8223 kcal/mol

Physical Properties
Molecular Weight: 365.351 g/mol	logS: -5.15231	SlogP: 4.07547	Reactive groups: 1

Topological Properties
Globularity: 0.0469168	Sterimol/B1: 2.20984	Sterimol/B2: 3.66273	Sterimol/B3: 3.77134
Sterimol/B4: 6.9918	Sterimol/L: 18.8784

Surface and Volume Properties
Accessible surface: 635.291	Positive charged surface: 324.493	Negative charged surface: 310.798	Volume: 325.5
Hydrophobic surface: 436.95	Hydrophilic surface: 198.341

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.