MMsINC Database Search


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

MMsINC code: MMs02044423

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(cc(OCC(OC)=O)cc2)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C20H18O6/c1-12-16-10-15(25-11-18(21)24-3)8-9-17(16)26-20(22)19(12)13-4-6-14(23-2)7-5-13/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.159 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.38782	SlogP: 3.0967	Reactive groups: 1

Topological Properties
Globularity: 0.0226779	Sterimol/B1: 2.57029	Sterimol/B2: 2.89967	Sterimol/B3: 3.91455
Sterimol/B4: 6.32698	Sterimol/L: 21.2609

Surface and Volume Properties
Accessible surface: 612.979	Positive charged surface: 402.007	Negative charged surface: 210.971	Volume: 330.875
Hydrophobic surface: 492.38	Hydrophilic surface: 120.599

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.