MMsINC Database Search


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

MMsINC code: MMs02299807

Type: Neutral
Formula: C₁₈H₁₆F₃NO₄

SMILES:

FC(F)(F)c1ccccc1OCc1ccccc1/C(=N/OC)/C(OC)=O

InChI:

InChI=1/C18H16F3NO4/c1-24-17(23)16(22-25-2)13-8-4-3-7-12(13)11-26-15-10-6-5-9-14(15)18(19,20)21/h3-10H,11H2,1-2H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.587 kcal/mol

Physical Properties
Molecular Weight: 367.323 g/mol	logS: -5.20034	SlogP: 4.3858	Reactive groups: 0

Topological Properties
Globularity: 0.170436	Sterimol/B1: 2.43814	Sterimol/B2: 2.45245	Sterimol/B3: 6.46593
Sterimol/B4: 9.89542	Sterimol/L: 14.3113

Surface and Volume Properties
Accessible surface: 600.507	Positive charged surface: 341.155	Negative charged surface: 259.352	Volume: 316.625
Hydrophobic surface: 461.824	Hydrophilic surface: 138.683

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.