MMsINC Database Search


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

MMsINC code: MMs00515037

Type: Neutral
Formula: C₂₁H₁₈F₃NO₃

SMILES:

FC(F)(F)c1cc(NC=2CC(C(C(OC)=O)C(=O)C=2)c2ccccc2)ccc1

InChI:

InChI=1/C21H18F3NO3/c1-28-20(27)19-17(13-6-3-2-4-7-13)11-16(12-18(19)26)25-15-9-5-8-14(10-15)21(22,23)24/h2-10,12,17,19,25H,11H2,1H3/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.386 kcal/mol

Physical Properties
Molecular Weight: 389.373 g/mol	logS: -5.03995	SlogP: 4.8585	Reactive groups: 1

Topological Properties
Globularity: 0.189288	Sterimol/B1: 1.969	Sterimol/B2: 2.59085	Sterimol/B3: 6.47946
Sterimol/B4: 8.07997	Sterimol/L: 15.8361

Surface and Volume Properties
Accessible surface: 611.279	Positive charged surface: 312.366	Negative charged surface: 298.913	Volume: 341.25
Hydrophobic surface: 436.908	Hydrophilic surface: 174.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.