MMsINC Database Search


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

MMsINC code: MMs02572176

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1C=C(Oc2ccccc2CC)C(=O)c2c1cc(OCC(OC(C)C)=O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.121 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.08919	SlogP: 4.07487	Reactive groups: 1

Topological Properties
Globularity: 0.0350345	Sterimol/B1: 2.41838	Sterimol/B2: 3.21208	Sterimol/B3: 4.50025
Sterimol/B4: 7.25226	Sterimol/L: 20.9654

Surface and Volume Properties
Accessible surface: 680.44	Positive charged surface: 408.945	Negative charged surface: 271.495	Volume: 363.375
Hydrophobic surface: 534.983	Hydrophilic surface: 145.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.