MMsINC Database Search


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

MMsINC code: MMs03207477

Type: Neutral
Formula: C₂₂H₂₄O₈

SMILES:

O1c2c(C=CC1=O)c(OCC(OC(=O)\C(=C/C)\C)C(O)(C)C)c1c(occ1)c2OC

InChI:

InChI=1/C22H24O8/c1-6-12(2)21(24)29-15(22(3,4)25)11-28-17-13-7-8-16(23)30-19(13)20(26-5)18-14(17)9-10-27-18/h6-10,15,25H,11H2,1-5H3/b12-6-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.071 kcal/mol

Physical Properties
Molecular Weight: 416.426 g/mol	logS: -6.02072	SlogP: 3.4013	Reactive groups: 0

Topological Properties
Globularity: 0.0500678	Sterimol/B1: 2.58988	Sterimol/B2: 4.26256	Sterimol/B3: 5.67948
Sterimol/B4: 6.59023	Sterimol/L: 18.0908

Surface and Volume Properties
Accessible surface: 650.021	Positive charged surface: 404.835	Negative charged surface: 240.616	Volume: 384.125
Hydrophobic surface: 487.219	Hydrophilic surface: 162.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.