MMsINC Database Search


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

MMsINC code: MMs03801394

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1cc2c(NC(OC2(C#CC2CCCCC2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C17H15ClF3NO2/c18-12-6-7-14-13(10-12)16(17(19,20)21,24-15(23)22-14)9-8-11-4-2-1-3-5-11/h6-7,10-11H,1-5H2,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6875 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -7.32658	SlogP: 5.97481	Reactive groups: 0

Topological Properties
Globularity: 0.0714953	Sterimol/B1: 2.86493	Sterimol/B2: 3.83312	Sterimol/B3: 4.38667
Sterimol/B4: 7.57236	Sterimol/L: 14.7473

Surface and Volume Properties
Accessible surface: 546.053	Positive charged surface: 264.238	Negative charged surface: 281.816	Volume: 297.75
Hydrophobic surface: 372.932	Hydrophilic surface: 173.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.