MMsINC Database Search


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

MMsINC code: MMs00508397

Type: Neutral
Formula: C₁₉H₁₆ClF₃N₂O₂

SMILES:

Clc1ccccc1C(=O)NCCc1c2cc(OC(F)(F)F)ccc2[nH]c1C

InChI:

InChI=1/C19H16ClF3N2O2/c1-11-13(8-9-24-18(26)14-4-2-3-5-16(14)20)15-10-12(27-19(21,22)23)6-7-17(15)25-11/h2-7,10,25H,8-9H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7265 kcal/mol

Physical Properties
Molecular Weight: 396.796 g/mol	logS: -5.88729	SlogP: 5.42069	Reactive groups: 0

Topological Properties
Globularity: 0.0592989	Sterimol/B1: 2.17646	Sterimol/B2: 3.80639	Sterimol/B3: 5.16077
Sterimol/B4: 10.0786	Sterimol/L: 17.3692

Surface and Volume Properties
Accessible surface: 620.862	Positive charged surface: 281.804	Negative charged surface: 334.063	Volume: 333.75
Hydrophobic surface: 440.226	Hydrophilic surface: 180.636

Pharmacophoric Properties
Hydrogen bond donors: 2	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.