MMsINC Database Search


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

MMsINC code: MMs03322481

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1ccccc1C(OC(=O)NC)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H13F3N2O3/c1-21-16(23)25-14(10-6-2-3-7-11(10)17(18,19)20)15-22-12-8-4-5-9-13(12)24-15/h2-9,14H,1H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5234 kcal/mol

Physical Properties
Molecular Weight: 350.296 g/mol	logS: -4.89411	SlogP: 4.699	Reactive groups: 0

Topological Properties
Globularity: 0.202913	Sterimol/B1: 2.30564	Sterimol/B2: 3.86925	Sterimol/B3: 4.90015
Sterimol/B4: 8.96869	Sterimol/L: 14.516

Surface and Volume Properties
Accessible surface: 552.72	Positive charged surface: 314.036	Negative charged surface: 238.684	Volume: 291.875
Hydrophobic surface: 398.895	Hydrophilic surface: 153.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.