MMsINC Database Search


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

MMsINC code: MMs00690309

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1ccc(NC(=O)COc2ccc(cc2C)C)cc1C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8452 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -5.85692	SlogP: 5.30464	Reactive groups: 0

Topological Properties
Globularity: 0.0195703	Sterimol/B1: 2.87897	Sterimol/B2: 3.0311	Sterimol/B3: 3.35156
Sterimol/B4: 5.69248	Sterimol/L: 18.3513

Surface and Volume Properties
Accessible surface: 591.813	Positive charged surface: 275.148	Negative charged surface: 316.664	Volume: 301.5
Hydrophobic surface: 448.928	Hydrophilic surface: 142.885

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.