MMsINC Database Search


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

MMsINC code: MMs01447472

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OC(C(=O)c1ccc(cc1)C)C)=O

InChI:

InChI=1/C20H22O6/c1-12-6-8-14(9-7-12)19(21)13(2)26-20(22)15-10-17(24-4)18(25-5)11-16(15)23-3/h6-11,13H,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.977 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -4.81813	SlogP: 3.44902	Reactive groups: 0

Topological Properties
Globularity: 0.0371733	Sterimol/B1: 2.50859	Sterimol/B2: 4.98463	Sterimol/B3: 5.33917
Sterimol/B4: 6.86371	Sterimol/L: 19.6622

Surface and Volume Properties
Accessible surface: 650.397	Positive charged surface: 465.282	Negative charged surface: 185.114	Volume: 342.625
Hydrophobic surface: 553.083	Hydrophilic surface: 97.314

Pharmacophoric Properties
Hydrogen bond donors: 0	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.