MMsINC Database Search


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

MMsINC code: MMs02217597

Type: Neutral
Formula: C₂₂H₂₀O₅

SMILES:

o1c(-c2ccccc2)c(C(OCC)=O)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C22H20O5/c1-3-25-21(23)17-18(22(24)26-4-2)20(16-13-9-6-10-14-16)27-19(17)15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0703 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -7.19177	SlogP: 4.967	Reactive groups: 0

Topological Properties
Globularity: 0.0946111	Sterimol/B1: 2.16468	Sterimol/B2: 2.35594	Sterimol/B3: 5.99091
Sterimol/B4: 9.55875	Sterimol/L: 15.0158

Surface and Volume Properties
Accessible surface: 653.264	Positive charged surface: 378.173	Negative charged surface: 275.091	Volume: 353.375
Hydrophobic surface: 545.51	Hydrophilic surface: 107.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.