MMsINC Database Search


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

MMsINC code: MMs03539315

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₄

SMILES:

Clc1ccc(OCC(COc2ccc(Cl)cc2)(CO)CO)cc1

InChI:

InChI=1/C17H18Cl2O4/c18-13-1-5-15(6-2-13)22-11-17(9-20,10-21)12-23-16-7-3-14(19)4-8-16/h1-8,20-21H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9293 kcal/mol

Physical Properties
Molecular Weight: 357.233 g/mol	logS: -4.29437	SlogP: 3.4222	Reactive groups: 0

Topological Properties
Globularity: 0.070973	Sterimol/B1: 2.94978	Sterimol/B2: 4.5536	Sterimol/B3: 4.55476
Sterimol/B4: 5.331	Sterimol/L: 19.2969

Surface and Volume Properties
Accessible surface: 609.651	Positive charged surface: 321.594	Negative charged surface: 288.057	Volume: 321
Hydrophobic surface: 523.159	Hydrophilic surface: 86.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.