MMsINC Database Search


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

MMsINC code: MMs02327477

Type: Neutral
Formula: C₂₂H₂₄O₇

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1ccc(OCCC)cc1

InChI:

InChI=1/C22H24O7/c1-6-11-28-14-9-7-13(8-10-14)16-12-15(23)17-18(24-2)20(25-3)22(27-5)21(26-4)19(17)29-16/h7-10,12H,6,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.736 kcal/mol

Physical Properties
Molecular Weight: 400.427 g/mol	logS: -5.32937	SlogP: 4.126	Reactive groups: 1

Topological Properties
Globularity: 0.0259381	Sterimol/B1: 3.36706	Sterimol/B2: 3.63946	Sterimol/B3: 5.33447
Sterimol/B4: 6.05439	Sterimol/L: 20.8533

Surface and Volume Properties
Accessible surface: 680.706	Positive charged surface: 520.22	Negative charged surface: 160.486	Volume: 379.375
Hydrophobic surface: 597.373	Hydrophilic surface: 83.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.