MMsINC Database Search


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

MMsINC code: MMs01415545

Type: Neutral
Formula: C₈H₃Cl₂F₂O₃-

SMILES:

Clc1cc(Cl)cc(C(=O)[O-])c1OC(F)F

InChI:

InChI=1/C8H4Cl2F2O3/c9-3-1-4(7(13)14)6(5(10)2-3)15-8(11)12/h1-2,8H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1634 kcal/mol

Physical Properties
Molecular Weight: 256.011 g/mol	logS: -3.21756	SlogP: 2.3782	Reactive groups: 0

Topological Properties
Globularity: 0.0632431	Sterimol/B1: 2.51649	Sterimol/B2: 2.97863	Sterimol/B3: 4.07478
Sterimol/B4: 6.09176	Sterimol/L: 11.3783

Surface and Volume Properties
Accessible surface: 372.874	Positive charged surface: 85.2552	Negative charged surface: 287.619	Volume: 176.75
Hydrophobic surface: 217.313	Hydrophilic surface: 155.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01415546
ENAMINE-ZINC03394060