MMsINC Database Search


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

MMsINC code: MMs01493245

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCCOc1ccc(OCC)cc1)=O

InChI:

InChI=1/C20H18O6/c1-2-23-14-7-9-15(10-8-14)24-11-12-25-20(22)19-13-17(21)16-5-3-4-6-18(16)26-19/h3-10,13H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9046 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.41107	SlogP: 3.1665	Reactive groups: 1

Topological Properties
Globularity: 0.030061	Sterimol/B1: 2.53657	Sterimol/B2: 4.13675	Sterimol/B3: 4.43721
Sterimol/B4: 6.90566	Sterimol/L: 19.6009

Surface and Volume Properties
Accessible surface: 650.732	Positive charged surface: 401.407	Negative charged surface: 249.325	Volume: 328.625
Hydrophobic surface: 529.567	Hydrophilic surface: 121.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.