MMsINC Database Search


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

MMsINC code: MMs01649533

Type: Neutral
Formula: C₂₃H₁₈F₃NO₃

SMILES:

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

InChI:

InChI=1/C23H18F3NO3/c24-23(25,26)19-13-7-12-18(14-19)22(29)30-15-20(28)27-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,21H,15H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.272 kcal/mol

Physical Properties
Molecular Weight: 413.395 g/mol	logS: -6.53153	SlogP: 5.175	Reactive groups: 0

Topological Properties
Globularity: 0.0734968	Sterimol/B1: 2.43352	Sterimol/B2: 3.36218	Sterimol/B3: 5.1551
Sterimol/B4: 8.57533	Sterimol/L: 19.1775

Surface and Volume Properties
Accessible surface: 688.856	Positive charged surface: 317.018	Negative charged surface: 371.838	Volume: 369.625
Hydrophobic surface: 508.777	Hydrophilic surface: 180.079

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.