MMsINC Database Search


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

MMsINC code: MMs03071230

Type: Neutral
Formula: C₁₇H₉ClF₃NO₂

SMILES:

Clc1ccccc1-c1nc2c(cccc2C(F)(F)F)c(c1)C(O)=O

InChI:

InChI=1/C17H9ClF3NO2/c18-13-7-2-1-4-10(13)14-8-11(16(23)24)9-5-3-6-12(15(9)22-14)17(19,20)21/h1-8H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1631 kcal/mol

Physical Properties
Molecular Weight: 351.711 g/mol	logS: -6.12884	SlogP: 5.5837	Reactive groups: 0

Topological Properties
Globularity: 0.00841265	Sterimol/B1: 2.61913	Sterimol/B2: 2.65736	Sterimol/B3: 5.66293
Sterimol/B4: 6.33818	Sterimol/L: 14.1989

Surface and Volume Properties
Accessible surface: 492.576	Positive charged surface: 199.501	Negative charged surface: 282.004	Volume: 279
Hydrophobic surface: 311.872	Hydrophilic surface: 180.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03071231
PUBCHEM-ZINC03756580