MMsINC Database Search


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

MMsINC code: MMs00045356

Type: Neutral
Formula: C₁₄H₆Cl₂F₂O₃

SMILES:

Clc1cc(Cl)cc(C=O)c1OC(=O)c1c(F)cccc1F

InChI:

InChI=1/C14H6Cl2F2O3/c15-8-4-7(6-19)13(9(16)5-8)21-14(20)12-10(17)2-1-3-11(12)18/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6545 kcal/mol

Physical Properties
Molecular Weight: 331.101 g/mol	logS: -5.56359	SlogP: 4.3033	Reactive groups: 1

Topological Properties
Globularity: 0.0150692	Sterimol/B1: 2.45615	Sterimol/B2: 3.413	Sterimol/B3: 4.99189
Sterimol/B4: 4.9949	Sterimol/L: 15.3962

Surface and Volume Properties
Accessible surface: 477.931	Positive charged surface: 165.694	Negative charged surface: 312.237	Volume: 252
Hydrophobic surface: 392.099	Hydrophilic surface: 85.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.