MMsINC Database Search


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

MMsINC code: MMs01957723

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OCC(C)=C)c2)C(C)=C(c2ccc(OC)cc2OC)C1=O

InChI:

InChI=1/C22H22O5/c1-13(2)12-26-16-7-8-17-14(3)21(22(23)27-20(17)11-16)18-9-6-15(24-4)10-19(18)25-5/h6-11H,1,12H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.403 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.54321	SlogP: 4.5084	Reactive groups: 0

Topological Properties
Globularity: 0.0530628	Sterimol/B1: 2.34501	Sterimol/B2: 2.47007	Sterimol/B3: 5.15739
Sterimol/B4: 6.93392	Sterimol/L: 20.6006

Surface and Volume Properties
Accessible surface: 649.074	Positive charged surface: 435.658	Negative charged surface: 213.416	Volume: 355.5
Hydrophobic surface: 541.312	Hydrophilic surface: 107.762

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.