MMsINC Database Search


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

MMsINC code: MMs03708279

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)Cc1cc(OC)c(O)cc1

InChI:

InChI=1/C18H22O6/c1-21-15-8-11(5-6-13(15)19)7-14(20)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,14,19-20H,7H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.871 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.82484	SlogP: 2.79817	Reactive groups: 0

Topological Properties
Globularity: 0.0416221	Sterimol/B1: 3.26316	Sterimol/B2: 3.30639	Sterimol/B3: 3.72949
Sterimol/B4: 8.03304	Sterimol/L: 16.561

Surface and Volume Properties
Accessible surface: 610.727	Positive charged surface: 483.902	Negative charged surface: 126.825	Volume: 320.75
Hydrophobic surface: 504.338	Hydrophilic surface: 106.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.