MMsINC Database Search


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

MMsINC code: MMs02567405

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1C=C(Oc2ccccc2OCC)C(=O)c2c1cc(OCC=C)cc2

InChI:

InChI=1/C20H18O5/c1-3-11-23-14-9-10-15-18(12-14)24-13-19(20(15)21)25-17-8-6-5-7-16(17)22-4-2/h3,5-10,12-13H,1,4,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.298 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.22473	SlogP: 4.1456	Reactive groups: 1

Topological Properties
Globularity: 0.0401813	Sterimol/B1: 2.09288	Sterimol/B2: 3.37087	Sterimol/B3: 4.34918
Sterimol/B4: 7.28499	Sterimol/L: 20.6797

Surface and Volume Properties
Accessible surface: 619.794	Positive charged surface: 361.134	Negative charged surface: 258.66	Volume: 322
Hydrophobic surface: 491.724	Hydrophilic surface: 128.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.