MMsINC Database Search


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

MMsINC code: MMs02466431

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C/C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C19H20O6/c1-22-13-7-8-14(16(21)11-13)15(20)9-5-12-6-10-17(23-2)19(25-4)18(12)24-3/h5-11,21H,1-4H3/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.63 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.80308	SlogP: 3.3227	Reactive groups: 1

Topological Properties
Globularity: 0.0598684	Sterimol/B1: 3.24252	Sterimol/B2: 3.83584	Sterimol/B3: 5.35695
Sterimol/B4: 5.60074	Sterimol/L: 18.1949

Surface and Volume Properties
Accessible surface: 607.575	Positive charged surface: 477.84	Negative charged surface: 129.735	Volume: 327.375
Hydrophobic surface: 532.768	Hydrophilic surface: 74.807

Pharmacophoric Properties
Hydrogen bond donors: 1	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.