MMsINC Database Search


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

MMsINC code: MMs01504789

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F

InChI:

InChI=1/C16H12ClF3N2O2/c17-10-3-1-9(2-4-10)7-13(23)21-8-14(24)22-12-6-5-11(18)15(19)16(12)20/h1-6H,7-8H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8208 kcal/mol

Physical Properties
Molecular Weight: 356.731 g/mol	logS: -5.20814	SlogP: 3.05467	Reactive groups: 0

Topological Properties
Globularity: 0.0339669	Sterimol/B1: 2.63486	Sterimol/B2: 3.04912	Sterimol/B3: 4.37406
Sterimol/B4: 4.99551	Sterimol/L: 19.9524

Surface and Volume Properties
Accessible surface: 579.401	Positive charged surface: 279.032	Negative charged surface: 300.369	Volume: 292.75
Hydrophobic surface: 486.971	Hydrophilic surface: 92.43

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.