MMsINC Database Search


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

MMsINC code: MMs00629754

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1ccccc1C(=O)C)=O

InChI:

InChI=1/C16H12Cl2O4/c1-10(19)12-4-2-3-5-14(12)22-16(20)9-21-15-7-6-11(17)8-13(15)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9439 kcal/mol

Physical Properties
Molecular Weight: 339.174 g/mol	logS: -5.35661	SlogP: 4.1804	Reactive groups: 0

Topological Properties
Globularity: 0.0672904	Sterimol/B1: 2.37642	Sterimol/B2: 3.71785	Sterimol/B3: 5.00254
Sterimol/B4: 7.5378	Sterimol/L: 17.382

Surface and Volume Properties
Accessible surface: 558.391	Positive charged surface: 247.855	Negative charged surface: 310.536	Volume: 288.5
Hydrophobic surface: 497.072	Hydrophilic surface: 61.319

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.