MMsINC Database Search


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

NCID-ZINC01666562

MMsINC code: MMs02302757

Type: Neutral
Formula: C₈H₆Cl₂O₂

SMILES:

Clc1ccc(Cl)cc1CC(O)=O

InChI:

InChI=1/C8H6Cl2O2/c9-6-1-2-7(10)5(3-6)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)=23.1159 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: 0.106323	Sterimol/B1: 3.0187	Sterimol/B2: 3.19862	Sterimol/B3: 4.50346
Sterimol/B4: 4.72267	Sterimol/L: 10.6393

Surface and Volume Properties
Accessible surface: 360.286	Positive charged surface: 142.409	Negative charged surface: 217.877	Volume: 165.75
Hydrophobic surface: 270.94	Hydrophilic surface: 89.346

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

MMs02302758
NCID-ZINC01666562