MMsINC Database Search


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

MMsINC code: MMs00746404

Type: Neutral
Formula: C₂₀H₂₂Cl₂O₄

SMILES:

Clc1ccc(Cl)cc1OCCOCCOc1ccc(cc1OC)CC=C

InChI:

InChI=1/C20H22Cl2O4/c1-3-4-15-5-8-18(20(13-15)23-2)25-11-9-24-10-12-26-19-14-16(21)6-7-17(19)22/h3,5-8,13-14H,1,4,9-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.935 kcal/mol

Physical Properties
Molecular Weight: 397.298 g/mol	logS: -6.41319	SlogP: 5.20487	Reactive groups: 0

Topological Properties
Globularity: 0.111326	Sterimol/B1: 2.36025	Sterimol/B2: 2.82504	Sterimol/B3: 7.27333
Sterimol/B4: 8.01371	Sterimol/L: 19.6638

Surface and Volume Properties
Accessible surface: 723.38	Positive charged surface: 440.474	Negative charged surface: 282.906	Volume: 370.75
Hydrophobic surface: 658.914	Hydrophilic surface: 64.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.