MMsINC Database Search


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

MMsINC code: MMs03111651

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₃

SMILES:

Fc1c(F)c(F)ccc1NC(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H15F3N2O3/c20-13-6-7-15(19(22)18(13)21)24-16(25)10-27-17(26)8-5-11-9-23-14-4-2-1-3-12(11)14/h1-4,6-7,9,23H,5,8,10H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7476 kcal/mol

Physical Properties
Molecular Weight: 376.334 g/mol	logS: -4.88127	SlogP: 3.69967	Reactive groups: 1

Topological Properties
Globularity: 0.0539792	Sterimol/B1: 2.33177	Sterimol/B2: 2.75973	Sterimol/B3: 5.31237
Sterimol/B4: 6.44225	Sterimol/L: 19.6189

Surface and Volume Properties
Accessible surface: 629.763	Positive charged surface: 335.116	Negative charged surface: 289.677	Volume: 320.5
Hydrophobic surface: 495.916	Hydrophilic surface: 133.847

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.