MMsINC Database Search


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

MMsINC code: MMs02418564

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C(c2c(cccc2)C1=O)(C(C(OCC)=O)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C21H20O6/c1-3-25-19(23)17(20(24)26-4-2)21(14-10-6-5-7-11-14)16-13-9-8-12-15(16)18(22)27-21/h5-13,17H,3-4H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4966 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -4.88415	SlogP: 3.1545	Reactive groups: 0

Topological Properties
Globularity: 0.173226	Sterimol/B1: 2.3608	Sterimol/B2: 3.68855	Sterimol/B3: 5.35237
Sterimol/B4: 9.67487	Sterimol/L: 13.7969

Surface and Volume Properties
Accessible surface: 590.092	Positive charged surface: 364.726	Negative charged surface: 225.365	Volume: 344.5
Hydrophobic surface: 459.689	Hydrophilic surface: 130.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.