MMsINC Database Search


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

MMsINC code: MMs03933469

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1c2c(C(O)=C(c3ccc(OC)cc3)C1=O)c(OC)c1CCC(Oc1c2)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.52 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -5.41377	SlogP: 4.15267	Reactive groups: 0

Topological Properties
Globularity: 0.0486937	Sterimol/B1: 2.89489	Sterimol/B2: 4.05084	Sterimol/B3: 4.41737
Sterimol/B4: 6.1063	Sterimol/L: 19.6063

Surface and Volume Properties
Accessible surface: 622.717	Positive charged surface: 438.204	Negative charged surface: 184.514	Volume: 353.625
Hydrophobic surface: 490.664	Hydrophilic surface: 132.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.