MMsINC Database Search


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

MMsINC code: MMs01755931

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1C=C(Oc2ccccc2OCC)C(=O)c2c1cc(OCC=C(C)C)cc2

InChI:

InChI=1/C22H22O5/c1-4-24-18-7-5-6-8-19(18)27-21-14-26-20-13-16(25-12-11-15(2)3)9-10-17(20)22(21)23/h5-11,13-14H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.448 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.88553	SlogP: 4.9258	Reactive groups: 1

Topological Properties
Globularity: 0.0367693	Sterimol/B1: 2.11077	Sterimol/B2: 3.65826	Sterimol/B3: 4.141
Sterimol/B4: 7.63982	Sterimol/L: 21.7175

Surface and Volume Properties
Accessible surface: 668.222	Positive charged surface: 406.059	Negative charged surface: 262.163	Volume: 356.625
Hydrophobic surface: 581.969	Hydrophilic surface: 86.253

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.