MMsINC Database Search


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

MMsINC code: MMs01364018

Type: Neutral
Formula: C₂₂H₁₆F₃NO₄

SMILES:

FC(F)(F)c1ccccc1NC(=O)COC(=O)c1ccccc1Oc1ccccc1

InChI:

InChI=1/C22H16F3NO4/c23-22(24,25)17-11-5-6-12-18(17)26-20(27)14-29-21(28)16-10-4-7-13-19(16)30-15-8-2-1-3-9-15/h1-13H,14H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.985 kcal/mol

Physical Properties
Molecular Weight: 415.367 g/mol	logS: -6.6023	SlogP: 5.6047	Reactive groups: 0

Topological Properties
Globularity: 0.0250865	Sterimol/B1: 3.01755	Sterimol/B2: 3.256	Sterimol/B3: 3.4889
Sterimol/B4: 7.39227	Sterimol/L: 20.3096

Surface and Volume Properties
Accessible surface: 665.106	Positive charged surface: 326.981	Negative charged surface: 338.124	Volume: 357.375
Hydrophobic surface: 504.814	Hydrophilic surface: 160.292

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.