MMsINC Database Search


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

MMsINC code: MMs01491259

Type: Neutral
Formula: C₁₈H₁₆F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C18H16F3NO3/c19-18(20,21)15-8-6-14(7-9-15)17(24)25-12-16(23)22-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6275 kcal/mol

Physical Properties
Molecular Weight: 351.324 g/mol	logS: -4.8251	SlogP: 3.53257	Reactive groups: 0

Topological Properties
Globularity: 0.0257898	Sterimol/B1: 2.84147	Sterimol/B2: 3.61717	Sterimol/B3: 3.61836
Sterimol/B4: 5.77346	Sterimol/L: 20.4687

Surface and Volume Properties
Accessible surface: 611.948	Positive charged surface: 303.507	Negative charged surface: 308.442	Volume: 308.625
Hydrophobic surface: 417.657	Hydrophilic surface: 194.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.