MMsINC Database Search


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

MMsINC code: MMs01817561

Type: Neutral
Formula: C₁₇H₂₁F₃N₂O₅

SMILES:

FC(F)(F)C(OCC1(COC1)CC)(NC(=O)c1cccnc1)C(OCC)=O

InChI:

InChI=1/C17H21F3N2O5/c1-3-15(9-25-10-15)11-27-16(17(18,19)20,14(24)26-4-2)22-13(23)12-6-5-7-21-8-12/h5-8H,3-4,9-11H2,1-2H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.413 kcal/mol

Physical Properties
Molecular Weight: 390.358 g/mol	logS: -3.37464	SlogP: 2.4962	Reactive groups: 1

Topological Properties
Globularity: 0.20134	Sterimol/B1: 2.44057	Sterimol/B2: 4.30266	Sterimol/B3: 5.91798
Sterimol/B4: 8.85883	Sterimol/L: 13.7221

Surface and Volume Properties
Accessible surface: 604.861	Positive charged surface: 358.834	Negative charged surface: 212.72	Volume: 334.375
Hydrophobic surface: 388.766	Hydrophilic surface: 216.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.