MMsINC Database Search


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

MMsINC code: MMs01769233

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1c2c(ccc(OCC(OC(C)C)=O)c2)C(=O)C(c2ccccc2OC)=C1C

InChI:

InChI=1/C22H22O6/c1-13(2)27-20(23)12-26-15-9-10-17-19(11-15)28-14(3)21(22(17)24)16-7-5-6-8-18(16)25-4/h5-11,13H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.915 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -5.72879	SlogP: 4.0319	Reactive groups: 1

Topological Properties
Globularity: 0.0506524	Sterimol/B1: 2.40183	Sterimol/B2: 3.46532	Sterimol/B3: 6.11505
Sterimol/B4: 6.50792	Sterimol/L: 21.2884

Surface and Volume Properties
Accessible surface: 680.633	Positive charged surface: 442.687	Negative charged surface: 237.947	Volume: 361.125
Hydrophobic surface: 563.604	Hydrophilic surface: 117.029

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.