MMsINC Database Search


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

MMsINC code: MMs00673691

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1ccc(cc1NC(=O)COc1ccc(cc1)CC)C(F)(F)F

InChI:

InChI=1/C17H15ClF3NO2/c1-2-11-3-6-13(7-4-11)24-10-16(23)22-15-9-12(17(19,20)21)5-8-14(15)18/h3-9H,2,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9322 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -6.21167	SlogP: 5.25017	Reactive groups: 0

Topological Properties
Globularity: 0.0212508	Sterimol/B1: 2.25081	Sterimol/B2: 4.02725	Sterimol/B3: 4.07511
Sterimol/B4: 5.85365	Sterimol/L: 18.4143

Surface and Volume Properties
Accessible surface: 592.409	Positive charged surface: 270.389	Negative charged surface: 322.02	Volume: 301.125
Hydrophobic surface: 419.144	Hydrophilic surface: 173.265

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.