MMsINC Database Search


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

MMsINC code: MMs03776516

Type: Neutral
Formula: C₁₆H₁₂Cl₄O₄

SMILES:

Clc1cc(Cl)ccc1OC(CCOc1ccc(Cl)cc1Cl)C(O)=O

InChI:

InChI=1/C16H12Cl4O4/c17-9-1-3-13(11(19)7-9)23-6-5-15(16(21)22)24-14-4-2-10(18)8-12(14)20/h1-4,7-8,15H,5-6H2,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8741 kcal/mol

Physical Properties
Molecular Weight: 410.08 g/mol	logS: -6.41475	SlogP: 5.6013	Reactive groups: 0

Topological Properties
Globularity: 0.066007	Sterimol/B1: 2.9208	Sterimol/B2: 3.42054	Sterimol/B3: 5.42517
Sterimol/B4: 7.61351	Sterimol/L: 16.6729

Surface and Volume Properties
Accessible surface: 623.169	Positive charged surface: 218.215	Negative charged surface: 404.954	Volume: 322.25
Hydrophobic surface: 537.799	Hydrophilic surface: 85.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03776517
PUBCHEM-ZINC06511392