MMsINC Database Search


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

MMsINC code: MMs00536452

Type: Neutral
Formula: C₁₂H₁₂F₃NO₃

SMILES:

FC(F)(F)C(NC(=O)c1cc(ccc1)C)C(OC)=O

InChI:

InChI=1/C12H12F3NO3/c1-7-4-3-5-8(6-7)10(17)16-9(11(18)19-2)12(13,14)15/h3-6,9H,1-2H3,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6295 kcal/mol

Physical Properties
Molecular Weight: 275.226 g/mol	logS: -3.49609	SlogP: 2.24862	Reactive groups: 1

Topological Properties
Globularity: 0.0483635	Sterimol/B1: 2.56243	Sterimol/B2: 3.29291	Sterimol/B3: 4.2828
Sterimol/B4: 5.1821	Sterimol/L: 15.4624

Surface and Volume Properties
Accessible surface: 477.283	Positive charged surface: 251.265	Negative charged surface: 226.018	Volume: 228.875
Hydrophobic surface: 323.37	Hydrophilic surface: 153.913

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.