MMsINC Database Search


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

MMsINC code: MMs00873061

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

o1c2c(cc(OCc3ccccc3)cc2)c(C(OCCOC)=O)c1C

InChI:

InChI=1/C20H20O5/c1-14-19(20(21)23-11-10-22-2)17-12-16(8-9-18(17)25-14)24-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1816 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -5.48625	SlogP: 4.38982	Reactive groups: 0

Topological Properties
Globularity: 0.064508	Sterimol/B1: 2.57178	Sterimol/B2: 3.74383	Sterimol/B3: 3.99558
Sterimol/B4: 8.35499	Sterimol/L: 17.6287

Surface and Volume Properties
Accessible surface: 657.788	Positive charged surface: 420.473	Negative charged surface: 231.779	Volume: 329.5
Hydrophobic surface: 598.403	Hydrophilic surface: 59.385

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.