MMsINC Database Search


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

MMsINC code: MMs02237494

Type: Neutral
Formula: C₁₄H₉ClF₃NO₂

SMILES:

Clc1ccc(cc1Nc1ccccc1C(O)=O)C(F)(F)F

InChI:

InChI=1/C14H9ClF3NO2/c15-10-6-5-8(14(16,17)18)7-12(10)19-11-4-2-1-3-9(11)13(20)21/h1-7,19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9753 kcal/mol

Physical Properties
Molecular Weight: 315.678 g/mol	logS: -4.76544	SlogP: 5.1121	Reactive groups: 0

Topological Properties
Globularity: 0.296714	Sterimol/B1: 3.73971	Sterimol/B2: 3.92661	Sterimol/B3: 5.38272
Sterimol/B4: 6.35873	Sterimol/L: 12.0001

Surface and Volume Properties
Accessible surface: 478.704	Positive charged surface: 188.247	Negative charged surface: 290.457	Volume: 246.625
Hydrophobic surface: 293.345	Hydrophilic surface: 185.359

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02237495
NCID-ZINC01579743