MMsINC Database Search


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

MMsINC code: MMs00046808

Type: Neutral
Formula: C₁₁H₁₀Cl₂O₄

SMILES:

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

InChI:

InChI=1/C11H10Cl2O4/c1-2-16-10(15)6-17-11-7(5-14)3-8(12)4-9(11)13/h3-5H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6749 kcal/mol

Physical Properties
Molecular Weight: 277.103 g/mol	logS: -3.64533	SlogP: 2.7478	Reactive groups: 1

Topological Properties
Globularity: 0.0388667	Sterimol/B1: 2.22805	Sterimol/B2: 4.0883	Sterimol/B3: 4.91274
Sterimol/B4: 5.05725	Sterimol/L: 15.9625

Surface and Volume Properties
Accessible surface: 479.627	Positive charged surface: 230.187	Negative charged surface: 249.441	Volume: 228.875
Hydrophobic surface: 353.82	Hydrophilic surface: 125.807

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.