MMsINC Database Search


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

MMsINC code: MMs02499324

Type: Neutral
Formula: C₂₂H₂₂O₈

SMILES:

O1C(c2cc(OC)c(OC)c(OC)c2)=C(CC1c1cc2OCOc2cc1)C(OC)=O

InChI:

InChI=1/C22H22O8/c1-24-18-8-13(9-19(25-2)21(18)26-3)20-14(22(23)27-4)10-16(30-20)12-5-6-15-17(7-12)29-11-28-15/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.106 kcal/mol

Physical Properties
Molecular Weight: 414.41 g/mol	logS: -4.27333	SlogP: 3.5823	Reactive groups: 0

Topological Properties
Globularity: 0.0985308	Sterimol/B1: 2.28102	Sterimol/B2: 5.17755	Sterimol/B3: 5.95197
Sterimol/B4: 8.25703	Sterimol/L: 18.4991

Surface and Volume Properties
Accessible surface: 690.422	Positive charged surface: 550.575	Negative charged surface: 139.847	Volume: 378
Hydrophobic surface: 582.696	Hydrophilic surface: 107.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.