MMsINC Database Search


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

MMsINC code: MMs00696241

Type: Neutral
Formula: C₁₉H₁₉ClF₃NO₂

SMILES:

Clc1ccc(cc1NC(=O)CCCOc1ccc(cc1)CC)C(F)(F)F

InChI:

InChI=1/C19H19ClF3NO2/c1-2-13-5-8-15(9-6-13)26-11-3-4-18(25)24-17-12-14(19(21,22)23)7-10-16(17)20/h5-10,12H,2-4,11H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2111 kcal/mol

Physical Properties
Molecular Weight: 385.813 g/mol	logS: -6.29536	SlogP: 6.03037	Reactive groups: 0

Topological Properties
Globularity: 0.0174066	Sterimol/B1: 2.22356	Sterimol/B2: 4.09363	Sterimol/B3: 4.37847
Sterimol/B4: 5.65562	Sterimol/L: 20.7376

Surface and Volume Properties
Accessible surface: 653.655	Positive charged surface: 328.024	Negative charged surface: 325.631	Volume: 337.5
Hydrophobic surface: 486.656	Hydrophilic surface: 166.999

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.