MMsINC Database Search


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

MMsINC code: MMs02270213

Type: Neutral
Formula: C₂₃H₂₄Cl₂O₆

SMILES:

Clc1cc(cc(C(O)=O)c1OC)C(=CCCCCC)c1cc(C(O)=O)c(OC)c(Cl)c1

InChI:

InChI=1/C23H24Cl2O6/c1-4-5-6-7-8-15(13-9-16(22(26)27)20(30-2)18(24)11-13)14-10-17(23(28)29)21(31-3)19(25)12-14/h8-12H,4-7H2,1-3H3,(H,26,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.374 kcal/mol

Physical Properties
Molecular Weight: 467.345 g/mol	logS: -8.15848	SlogP: 6.23629	Reactive groups: 0

Topological Properties
Globularity: 0.132903	Sterimol/B1: 2.86931	Sterimol/B2: 5.0154	Sterimol/B3: 5.10718
Sterimol/B4: 10.7569	Sterimol/L: 17.5694

Surface and Volume Properties
Accessible surface: 745.26	Positive charged surface: 469.741	Negative charged surface: 275.519	Volume: 417.25
Hydrophobic surface: 533.861	Hydrophilic surface: 211.399

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02270214
NCID-ZINC01622506