MMsINC Database Search


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

MMsINC code: MMs02791116

Type: Neutral
Formula: C₁₃H₁₂O₆

SMILES:

O1c2c(C(=CC1=O)CC(O)=O)c(OC)cc(OC)c2

InChI:

InChI=1/C13H12O6/c1-17-8-5-9(18-2)13-7(3-11(14)15)4-12(16)19-10(13)6-8/h4-6H,3H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6198 kcal/mol

Physical Properties
Molecular Weight: 264.233 g/mol	logS: -2.75911	SlogP: 1.4809	Reactive groups: 0

Topological Properties
Globularity: 0.068761	Sterimol/B1: 3.05823	Sterimol/B2: 3.25639	Sterimol/B3: 4.75849
Sterimol/B4: 6.53716	Sterimol/L: 13.1212

Surface and Volume Properties
Accessible surface: 449.002	Positive charged surface: 309.66	Negative charged surface: 139.342	Volume: 229.125
Hydrophobic surface: 288.054	Hydrophilic surface: 160.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02791117
PUBCHEM-ZINC01237933