MMsINC Database Search


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

MMsINC code: MMs02202850

Type: Neutral
Formula: C₁₄H₁₅F₃N₂O₂

SMILES:

FC(F)(F)C(=O)NC(CC(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C14H15F3N2O2/c1-2-8-18-12(20)9-11(10-6-4-3-5-7-10)19-13(21)14(15,16)17/h2-7,11H,1,8-9H2,(H,18,20)(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6069 kcal/mol

Physical Properties
Molecular Weight: 300.28 g/mol	logS: -3.16472	SlogP: 2.6139	Reactive groups: 0

Topological Properties
Globularity: 0.0971091	Sterimol/B1: 3.07908	Sterimol/B2: 3.48163	Sterimol/B3: 3.97877
Sterimol/B4: 7.25417	Sterimol/L: 15.3853

Surface and Volume Properties
Accessible surface: 534.492	Positive charged surface: 265.786	Negative charged surface: 268.706	Volume: 262.5
Hydrophobic surface: 297.338	Hydrophilic surface: 237.154

Pharmacophoric Properties
Hydrogen bond donors: 2	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.