MMsINC Database Search


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

MMsINC code: MMs02334541

Type: Neutral
Formula: C₈H₅Cl₂FO₃

SMILES:

Clc1cc(Cl)c(F)cc1OCC(O)=O

InChI:

InChI=1/C8H5Cl2FO3/c9-4-1-5(10)7(2-6(4)11)14-3-8(12)13/h1-2H,3H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5257 kcal/mol

Physical Properties
Molecular Weight: 239.029 g/mol	logS: -3.19466	SlogP: 2.5959	Reactive groups: 0

Topological Properties
Globularity: 0.0110157	Sterimol/B1: 2.37467	Sterimol/B2: 2.37544	Sterimol/B3: 3.15286
Sterimol/B4: 6.04218	Sterimol/L: 13.3037

Surface and Volume Properties
Accessible surface: 391.699	Positive charged surface: 146.263	Negative charged surface: 245.437	Volume: 176.875
Hydrophobic surface: 284.062	Hydrophilic surface: 107.637

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02334542
NCID-ZINC01706130