MMsINC Database Search


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

MMsINC code: MMs01410879

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O(C)c1cc(OC)ccc1C(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C19H20O6/c1-12(20)13-5-8-17(23-3)14(9-13)11-25-19(21)16-7-6-15(22-2)10-18(16)24-4/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.949 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.99792	SlogP: 3.5384	Reactive groups: 0

Topological Properties
Globularity: 0.00965445	Sterimol/B1: 2.37969	Sterimol/B2: 2.38421	Sterimol/B3: 2.5347
Sterimol/B4: 9.5522	Sterimol/L: 15.5338

Surface and Volume Properties
Accessible surface: 618.632	Positive charged surface: 445.19	Negative charged surface: 173.442	Volume: 327.625
Hydrophobic surface: 526.758	Hydrophilic surface: 91.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.