MMsINC Database Search


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

MMsINC code: MMs00667559

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(ccc(OCc3ccccc3OC)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C21H20O6/c1-13-16-9-8-15(26-12-14-6-4-5-7-18(14)24-2)10-19(16)27-21(23)17(13)11-20(22)25-3/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.181 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.26974	SlogP: 3.7962	Reactive groups: 1

Topological Properties
Globularity: 0.0301537	Sterimol/B1: 2.35648	Sterimol/B2: 3.09492	Sterimol/B3: 4.66813
Sterimol/B4: 6.89622	Sterimol/L: 20.2001

Surface and Volume Properties
Accessible surface: 639.047	Positive charged surface: 428.277	Negative charged surface: 210.77	Volume: 346.875
Hydrophobic surface: 542.134	Hydrophilic surface: 96.913

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.