MMsINC Database Search


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

ACROSORGANICS-ZINC00156509

MMsINC code: MMs00005439

Type: Neutral
Formula: C₈H₆Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)CC(O)=O

InChI:

InChI=1/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0789 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 205.04 g/mol	logS: -2.88433	SlogP: 2.62047	Reactive groups: 0

Topological Properties
Globularity: 0.103012	Sterimol/B1: 2.47436	Sterimol/B2: 2.63344	Sterimol/B3: 3.53838
Sterimol/B4: 5.87807	Sterimol/L: 11.8352

Surface and Volume Properties
Accessible surface: 364.532	Positive charged surface: 151.596	Negative charged surface: 212.936	Volume: 164.875
Hydrophobic surface: 269.367	Hydrophilic surface: 95.165

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00005440
ACROSORGANICS-ZINC00156509