MMsINC Database Search


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

MMsINC code: MMs00714018

Type: Neutral
Formula: C₁₀H₆Cl₂O₂

SMILES:

Clc1cc(cc(Cl)c1OCC#C)C=O

InChI:

InChI=1/C10H6Cl2O2/c1-2-3-14-10-8(11)4-7(6-13)5-9(10)12/h1,4-6H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1122 kcal/mol

Physical Properties
Molecular Weight: 229.062 g/mol	logS: -3.8286	SlogP: 2.81791	Reactive groups: 1

Topological Properties
Globularity: 0.0262961	Sterimol/B1: 2.35606	Sterimol/B2: 2.79409	Sterimol/B3: 4.73237
Sterimol/B4: 4.76976	Sterimol/L: 13.7588

Surface and Volume Properties
Accessible surface: 417.689	Positive charged surface: 150.599	Negative charged surface: 267.09	Volume: 192.375
Hydrophobic surface: 321.403	Hydrophilic surface: 96.286

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.