MMsINC Database Search


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

MMsINC code: MMs01702135

Type: Neutral
Formula: C₂₂H₂₀O₆

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)\C=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H20O6/c1-14-4-7-17-16(12-22(24)28-19(17)10-14)13-27-21(23)9-6-15-5-8-18(25-2)20(11-15)26-3/h4-12H,13H2,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.866 kcal/mol

Physical Properties
Molecular Weight: 380.396 g/mol	logS: -6.03716	SlogP: 3.57122	Reactive groups: 0

Topological Properties
Globularity: 0.00399507	Sterimol/B1: 2.37776	Sterimol/B2: 2.51198	Sterimol/B3: 4.24006
Sterimol/B4: 6.5504	Sterimol/L: 21.2542

Surface and Volume Properties
Accessible surface: 676.613	Positive charged surface: 424.19	Negative charged surface: 252.423	Volume: 358.25
Hydrophobic surface: 553.188	Hydrophilic surface: 123.425

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.