MMsINC Database Search


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

MMsINC code: MMs01779735

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1cc(NC(=O)C(NCc2occc2)CC(O)=O)ccc1

InChI:

InChI=1/C16H15F3N2O4/c17-16(18,19)10-3-1-4-11(7-10)21-15(24)13(8-14(22)23)20-9-12-5-2-6-25-12/h1-7,13,20H,8-9H2,(H,21,24)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6808 kcal/mol

Physical Properties
Molecular Weight: 356.3 g/mol	logS: -3.80769	SlogP: 3.4479	Reactive groups: 0

Topological Properties
Globularity: 0.0953647	Sterimol/B1: 2.5048	Sterimol/B2: 3.84925	Sterimol/B3: 5.52453
Sterimol/B4: 6.18176	Sterimol/L: 17.4529

Surface and Volume Properties
Accessible surface: 573.608	Positive charged surface: 266.793	Negative charged surface: 306.815	Volume: 295.5
Hydrophobic surface: 337.022	Hydrophilic surface: 236.586

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.