MMsINC Database Search


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

MMsINC code: MMs01702721

Type: Neutral
Formula: C₂₀H₁₈F₃NO₄

SMILES:

FC(F)(F)c1cc(ccc1)C(OC(C(=O)N1CCOCC1)c1ccccc1)=O

InChI:

InChI=1/C20H18F3NO4/c21-20(22,23)16-8-4-7-15(13-16)19(26)28-17(14-5-2-1-3-6-14)18(25)24-9-11-27-12-10-24/h1-8,13,17H,9-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.025 kcal/mol

Physical Properties
Molecular Weight: 393.361 g/mol	logS: -4.94912	SlogP: 3.8693	Reactive groups: 0

Topological Properties
Globularity: 0.143138	Sterimol/B1: 2.543	Sterimol/B2: 4.10264	Sterimol/B3: 4.29318
Sterimol/B4: 9.22779	Sterimol/L: 15.9903

Surface and Volume Properties
Accessible surface: 621.929	Positive charged surface: 331.588	Negative charged surface: 290.342	Volume: 340.375
Hydrophobic surface: 448.556	Hydrophilic surface: 173.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.